6,786 results match your criteria Chemphyschem : a European journal of chemical physics and physical chemistry[Journal]


Structures and Energetics of NI3 and N2I4 Isaac M. Turan,[a] and David W. Ball*[a].

Chemphyschem 2019 Feb 12. Epub 2019 Feb 12.

Cleveland State University, Department of Chemistry, 2121 Euclid Avenue, 44115, Cleveland, UNITED STATES.

We have applied new methods for performing coupled-cluster calculations to small molecules containing iodine atoms; specifically, NI3 and N2I4. Because NI3 is known to be very reactive, attempts to measure its thermodynamic properties have been challenging at best. To date, N2I4 has not been isolated, and our results suggest that its isolation will be just as challenging. Read More

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http://dx.doi.org/10.1002/cphc.201900007DOI Listing
February 2019

An Additivity Scheme for Aromaticity: The Heteroatom Case.

Chemphyschem 2019 Feb 11. Epub 2019 Feb 11.

Eidgenossische Technische Hochschule Zurich, Chemistry and Applied Biology, HCi G 203, Vladimir-Prelog-Weg 2, 8093, Zurich, SWITZERLAND.

The NICS-XY-Scan is a simple and easy tool for the quantitative measurement of the aromaticity of polycyclic aromatic hydrocarbons and identification of the existence of local and global ring currents. We recently introduced an additivity scheme that uses the NICS-XY-Scans of smaller building blocks to predict the aromatic profiles of larger polycyclic aromatic hydrocarbon systems. We now report on an expansion of the methodology to include systems of varying aromatic natures containing the heteroatoms B, N, O, and S. Read More

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http://dx.doi.org/10.1002/cphc.201900128DOI Listing
February 2019

Energy transfer from Ce3+ to Tb3+/Dy3+/Mn2+ in Ca9Ga(PO4)7 phosphors: synthesis, structure and tunable multicolor luminescent properties.

Chemphyschem 2019 Feb 8. Epub 2019 Feb 8.

CHINA.

A series of tunable color of Ca9Ga(PO4)7:Ce3+/Tb3+/Dy3+/Mn2+ phosphors were synthesized in this work, in which Ce3+ acted as a sensitizer. The energy transfer (ET) from Ce3+ to Tb3+/Dy3+/Mn2+ were investigated in details. Tb3+/Dy3+/Mn2+ single doped Ca9Ga(PO4)7 can exhibit green, yellow and red emission, respectively. Read More

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http://dx.doi.org/10.1002/cphc.201900011DOI Listing
February 2019

In-situ/operando X-ray characterization of metal hydrides.

Chemphyschem 2019 Feb 8. Epub 2019 Feb 8.

Lawrence Livermore National Laboratory, Advanced Light Sources, 94720, Berkeley, UNITED STATES.

In this article, the capabilities of soft and hard X-ray techniques, including X-ray absorption (XAS), soft X-ray emission spectroscopy (XES), resonant inelastic soft X-ray scattering (RIXS), X-ray photoelectron spectroscopy (XPS), and X-ray diffraction (XRD), and their application to solid-state hydrogen storage materials are presented. These characterization tools are indispensable for interrogating hydrogen storage materials at the relevant length scales of fundamental interest, which range from the micron scale to nanometer dimensions.Since nanostructuring is now well established as an avenue to improve the thermodynamics and kinetics of hydrogen release and uptake, due to properties such as reduced mean free paths of transport and increased surface-to-volume ratio, it becomes of critical importance to explicitly identify structure-property relationships on the nanometer scale. Read More

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http://dx.doi.org/10.1002/cphc.201801185DOI Listing
February 2019
1 Read

On the nature of the positronic bond.

Chemphyschem 2019 Feb 8. Epub 2019 Feb 8.

Shahid Beheshti University, physics, Evin, Tehran, Iran, 19839, 19395-4716, Tehran, IRAN (ISLAMIC REPUBLIC OF).

Recently it has been proposed that the positron, the anti-particle analog of the electron, is capable of forming an anti-matter bond in a composite system of two hydride anions and a positron [Angew. Chem. Int. Read More

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http://dx.doi.org/10.1002/cphc.201900125DOI Listing
February 2019

Manipulation of Supramolecular Columnar Structures of H-Bonded Donor-Acceptor Units via Geometrical Nanoconfinement.

Chemphyschem 2019 Feb 7. Epub 2019 Feb 7.

KAIST, Graduate School of Nanoscience and Technology, 291 Daehak-ro, Yuseong-gu, 305-701, Daejeon, KOREA, REPUBLIC OF.

Ambipolar organic semiconductors are considered promising for organic electronics because of their unusual electric properties, but many hurdles remain before they can be used for practical applications, especially because their orientation is hard to control. Here, we demonstrate a method to control the orientation of columnar structures, based on a hydrogen (H)-bonded donor-acceptor complex between a star-shaped tris(triazolyl)triazine and triphenylene-containing benzoic acid, using physicochemical nanoconfinement. The molecular configuration and supramolecular columnar assemblies in a one-dimensional porous anodic aluminium oxide (AAO) film were dramatically modulated by controlling the pore-size and by chemical modification of the inner surface of the porous AAO film. Read More

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http://dx.doi.org/10.1002/cphc.201801042DOI Listing
February 2019
3.419 Impact Factor

Metal-hydride reversible transformation in Mg-Ti-H nanoparticles at remarkably low temperatures.

Chemphyschem 2019 Feb 6. Epub 2019 Feb 6.

University of Bologna, Physics and Astronomy, v.le Berti-Pichat 6/2, 40127, Bologna, ITALY.

We study the kinetics of hydrogen sorption in Mg-Ti-H nanoparticles prepared by gas phase condensation of mixed Mg-Ti vapors under a H2-containing atmosphere. Four samples with different Ti contents from 14 to 63 at.% Ti are examined in the 100-150 °C range. Read More

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http://dx.doi.org/10.1002/cphc.201801186DOI Listing
February 2019
1 Read

The Influence of β-Ammonium Substitution on the Reaction Kinetics of Aminooxy Condensations with Aldehydes and Ketones.

Chemphyschem 2019 Feb 6. Epub 2019 Feb 6.

University of Louisville, Department of Chemical Engineering, 40208, Louisville, UNITED STATES.

The click-chemistry capture of volatile aldehydes and ketones by ammonium aminooxy compounds has proven to be an efficient means of analyzing the carbonyl subset in complex mixtures, such as exhaled breath or environmental air. In this work, we examine the carbonyl condensation reaction kinetics of three aminooxy compounds with varying β-ammonium ion substitution using Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS). We determined the activation energies for the reactions of the aminooxy compounds ATM, ADMH and AMAH with a panel of ketones and aldehydes that included acrolein and crotonaldehyde. Read More

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http://dx.doi.org/10.1002/cphc.201801143DOI Listing
February 2019
1 Read

Double-Exchange Magnetic Interactions in High-Temperature Ferromagnetic Iron Chalcogenide Monolayer.

Chemphyschem 2019 Feb 6. Epub 2019 Feb 6.

Indian Institute of Technology Indore, Discipline of Chemistry, Khandwa Road, 452017, Indore, INDIA.

Smythite (Fe3S4) is an iron-based chalcogenide, having a lamellar structure compared to compositionally same another iron-based chalcogenide mineral greigite (Fe3S4). Because of the abundance of such transition metal based chalcogenides, they offer the low-cost productivity of spintronic-based devices. Here, we have studied the charge transfer processes and complex magnetic ordering in a two dimensional (2D) smythite lattice. Read More

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http://dx.doi.org/10.1002/cphc.201900002DOI Listing
February 2019
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Insight into Excitation Dependent Fluorescence of Carbon Dots.

Chemphyschem 2019 Feb 5. Epub 2019 Feb 5.

Tata Institute of Fundamental Research, Department of Chemical Sciences, Homi Bhabha Road, 400 005, Mumbai, INDIA.

High quantum yield, photoluminescence tunability, and sensitivity to the environment are the few distinct trademarks that make carbon nanodots (CDs) interesting for fundamental research with potential to replace the prevalent inorganic semiconductor quantum dots. Currently, application and fundamental understanding of CDs are constrained because it is difficult to make a quantitative comparison among different types of CDs simply because their PL properties are directly linked to their size distribution, the surface functionalization, the carbon core structures (graphitic or amorphous) and the number of defects. Herein, we report a facile one-step synthesis of mono-dispersed and highly fluorescent nanometre size CDs from a 'family' of glucose-based sugars. Read More

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http://dx.doi.org/10.1002/cphc.201801061DOI Listing
February 2019

Exploring ternary and quaternary mixtures in the LiBH4-NaBH4-KBH4-Mg(BH4)2-Ca(BH4)2 system.

Chemphyschem 2019 Feb 4. Epub 2019 Feb 4.

Universita degli Studi di Torino Dipartimento di Chimica, Chemistry, Via P.Giuria, 7, 10125, Torino, ITALY.

Binary combinations of borohydrides have been extensively investigated evidencing the formation of eutectics, bimetallic compounds or solid solutions. In this paper, the investigation was extended to ternary and quaternary systems in the LiBH4-NaBH4-KBH4-Mg(BH4)2-Ca(BH4)2 system. Possible interactions among borohydrides in equimolar composition was explored by mechanochemical treatment. Read More

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http://dx.doi.org/10.1002/cphc.201801130DOI Listing
February 2019
1 Read

Vacuum-UV and Low-Energy Electron Induced DNA Strand Breaks - Influence of the DNA Sequence and Substrate.

Chemphyschem 2019 Feb 4. Epub 2019 Feb 4.

Universiy of Potsdam, Institute of Chemistry - Physical Chemistry, Karl-Liebknecht-Str. 24-25, 14476, Potsdam, GERMANY.

DNA is effectively damaged by radiation, which can on the one hand lead to cancer and is on the other hand directly exploited in the treatment of tumor tissue. DNA strand breaks are already induced by photons having an energy below the ionization energy of DNA. At high photon energies, most of the DNA strand breaks are induced by low-energy secondary electrons. Read More

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http://dx.doi.org/10.1002/cphc.201801152DOI Listing
February 2019
1 Read

Gas-Phase Synthesis of Triphenylene (C H ).

Chemphyschem 2019 Feb 1. Epub 2019 Feb 1.

Department of Chemistry, University of Hawaii at Manoa, Honolulu, Hawaii, 96822, USA.

For the last decades, the hydrogen-abstraction-acetylene-addition (HACA) mechanism has been widely invoked to rationalize the high-temperature synthesis of PAHs as detected in carbonaceous meteorites (CM) and proposed to exist in the interstellar medium (ISM). By unravelling the chemistry of the 9-phenanthrenyl radical ([C H ] ) with vinylacetylene (C H ), we present the first compelling evidence of a barrier-less pathway leading to a prototype tetracyclic PAH - triphenylene (C H ) - via an unconventional hydrogen abstraction-vinylacetylene addition (HAVA) mechanism operational at temperatures as low as 10 K. The barrier-less, exoergic nature of the reaction reveals HAVA as a versatile reaction mechanism that may drive molecular mass growth processes to PAHs and even two-dimensional, graphene-type nanostructures in cold environments in deep space thus leading to a better understanding of the carbon chemistry in our universe through the untangling of elementary reactions on the most fundamental level. Read More

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http://dx.doi.org/10.1002/cphc.201801154DOI Listing
February 2019

Pd -Initiated Formic Acid Decomposition: Plausible Pathways for C-H Activation of Formate.

Chemphyschem 2019 Feb 1. Epub 2019 Feb 1.

Center for Hydrogen⋅Fuel Cell Research, Korea Institute of Science and Technology (KIST), 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul, 02792, Republic of Korea.

Formic acid (HCOOH, FA) has long been considered as a promising hydrogen-storage material due to its efficient hydrogen release under mild conditions. In this work, FA decomposes to generate CO and H selectively in the presence of aqueous Pd complex solutions at 333 K. Pd(NO ) was the most effective in generating H among various Pd complexes explored. Read More

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http://dx.doi.org/10.1002/cphc.201801088DOI Listing
February 2019

One Dimensional Enhanced Anhydrous Proton Conduction in Well Defined Molecular Columns Induced by Non-Covalent Interactions.

Chemphyschem 2019 Jan 31. Epub 2019 Jan 31.

Max Planck Institute for Polymer Research, Ackermannweg 10, 55128, Mainz, Germany.

1D anhydrous proton conduction is enhanced significantly in ionic channels created by self-assembly of functionalized organic phosphonic acid and aromatic heterocyclic 1,2,4-triazole molecules. This study reveals high proton conduction in one dimension through a well-defined supramolecular architecture in which two different molecules undergo host-guest synergy and self-assemble to provide two-fold advantages: 1) formation of the ionic channels and 2) higher proton conduction in the absence of water. A clear correlation is found between the phenomena of ionic channels and anhydrous conductivity in the absolute dry state and we demonstrate that the one-dimensional conductivity can be as high as that recorded for 3D channels in, for instance, Nafion. Read More

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http://doi.wiley.com/10.1002/cphc.201801017
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http://dx.doi.org/10.1002/cphc.201801017DOI Listing
January 2019
3 Reads

pH Controlled Intersystem Crossing and Singlet Oxygen Generation of 8-Azaadenine in Aqueous Solution.

Chemphyschem 2019 Jan 31. Epub 2019 Jan 31.

East China Normal University, CHINA.

Azabases are intriguing DNA and RNA analogues and have been used as effective antiviral and anticancer medicines. However, photosensitivity to these drugs has also been reported. Here, pH controlled intersystem crossing (ISC) process of 9H 8-azaadenine (8-AA) in aqueous solution is reported. Read More

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http://dx.doi.org/10.1002/cphc.201800969DOI Listing
January 2019
3.419 Impact Factor

Thermodynamic Properties of Ammonia Production from Hydrogenation of Alkali and Alkaline Earth Metal Amides.

Chemphyschem 2019 Jan 30. Epub 2019 Jan 30.

Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics Chinese Academy of Sciences, Dalian, 116023, China.

Thermodynamic properties of alkali and alkaline earth metal amides are critical for their performance in hydrogen storage as well as catalytic ammonia synthesis. In this work, the ammonia equilibrium concentrations of LiNH , KNH and Ba(NH ) at ca.10 bar of hydrogen pressure and different temperatures were measured by using a high-pressure gas-solid reaction system equipped with a conductivity meter. Read More

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http://dx.doi.org/10.1002/cphc.201801090DOI Listing
January 2019

Infrared Spectra of Deprotonated Dicarboxylic Acids: IRMPD Spectroscopy and Empirical Valence Bond Modeling.

Chemphyschem 2019 Jan 29. Epub 2019 Jan 29.

CNRS, Laboratoire de Chimie Physique, Université Paris Sud, 91405, 91405, Orsay, FRANCE.

Experimental infrared multiple photon dissociation (IRMPD) spectra recorded for a series of deprotonated dicarboxylic acids, HO2(CH2)nCO2- (n=2-4) and, are interpreted using a variety of computational methods. The broad bands centered near 1600 cm-1 can be reproduced neither by static vibrational calculations based on quantum chemistry nor by a dynamical description of individual structures using the many-body polarizable AMOEBA force field, strongly suggesting that these molecules experience dynamical proton sharing between the two carboxylic ends. To confirm this assumption, AMOEBA was combined with a two-state empirical valence bond (EVB) model to allow for proton transfer in classical molecular dynamics simulations. Read More

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http://dx.doi.org/10.1002/cphc.201800947DOI Listing
January 2019

Possible routes for efficient thermo-electric energy conversion in a molecular junction.

Chemphyschem 2019 Jan 28. Epub 2019 Jan 28.

Physics and Applied Mathematics Unit, Indian Statistical Institute, 203 Barrackpore Trunk Road, Kolkata-700 108, India, INDIA.

In the context of designing an efficient thermoelectric energy-conversion device at nanoscale level, we suggest several important tuning parameters to enhance the performance of thermoelectric converters. We consider a simple molecular junction, which is always helpful to understand the basic mechanisms in a deeper way, where a benzene molecule is coupled to two external baths having unequal temperatures. The key component responsible for achieving better performance is associated with the asymmetric nature of transmission function, and in the present work, we show that it can be implemented in different ways by regulating the physical parameters involving the system. Read More

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http://dx.doi.org/10.1002/cphc.201900030DOI Listing
January 2019

Solution Structure of Mannobioses Unravelled by Means of Raman Optical Activity.

Chemphyschem 2019 Jan 28. Epub 2019 Jan 28.

Department of Chemistry, University of Antwerp Groenenborgerlaan 171, 2020, Antwerp, Belgium.

Structural analysis of carbohydrates is a complicated endeavour, due to the complexity and diversity of the samples at hand. Herein, we apply a combined computational and experimental approach, employing molecular dynamics (MD) and density functional theory (DFT) calculations together with NMR and Raman optical activity (ROA) measurements, in the structural study of three mannobiose disaccharides, consisting of two mannoses with varying glycosidic linkages. The disaccharide structures make up the scaffold of high mannose glycans and are therefore important targets for structural analysis. Read More

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http://dx.doi.org/10.1002/cphc.201801172DOI Listing
January 2019

Hydrogen Isotope Absorption in Unary Oxides and Nitrides with Anion Vacancies and Substitution.

Chemphyschem 2019 Jan 25. Epub 2019 Jan 25.

Center for Advanced Research of Energy and Materials, Hokkaido University, Kita 13 Nishi 8, Kitaku, Sapporo, 060-8628, Japan.

The absorption states of hydrogen isotopes in various ceramic materials were investigated by density functional theory. For pristine ceramic materials, main-group oxides do not form any bond with a hydrogen atom. However, transition metal oxides form hydroxyl groups and absorb hydrogen atoms. Read More

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http://dx.doi.org/10.1002/cphc.201801091DOI Listing
January 2019
1 Read

A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen-Bonded Networks.

Chemphyschem 2019 Jan 25. Epub 2019 Jan 25.

Manchester Institute of Biotechnology (MIB), 131 Princess Street, Manchester, M1 7DN, Great Britain.

The energy profiles of hydrogen-bonded heterocyclic aromatics have been decomposed into atomistic energy contributions using the Interacting Quantum Atoms (IQA) method. The resulting energy contributions have been sequenced by the Relative Energy Gradient (REG) approach to determine their influence upon the shape of these energy profiles. The results show inadequacies in Jorgensen's secondary interaction hypothesis (SIH). Read More

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http://dx.doi.org/10.1002/cphc.201801180DOI Listing
January 2019

Ultra-Weak Metal-Metal Bonding: Is There a Beryllium-Beryllium Triple Bond?

Chemphyschem 2019 Jan 24. Epub 2019 Jan 24.

Department of Chemistry, Cotton University, Panbazar, Guwahati, Assam, INDIA-, 781001.

Metal-metal triple bonds featuring s-block element have not been reported until now. Only Be-Be double bonds between have been predicted theoretically based on the intuitive electron donation from four s type electron-donating ligands. Herein, we theoretically predicted a novel species featuring a Be-Be triple bond in the Li Be molecule. Read More

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http://dx.doi.org/10.1002/cphc.201900051DOI Listing
January 2019

Highly Resolved Pure-Shift Spectra on a Compact NMR Spectrometer.

Chemphyschem 2019 Jan 24. Epub 2019 Jan 24.

CEISAM UMR CNRS 6230, Faculté des Sciences et Techniques 2 rue de la Houssinière, BP 92208, 44322, Nantes cedex 3, France.

Benchtop NMR spectrometers experience a great success for a wide range of applications. However, their performance is highly limited by peak overlaps. Emerging "pure-shift NMR" (PS NMR) methods have been intensively used at high field to enhance the resolution by homodecoupling strategies. Read More

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http://dx.doi.org/10.1002/cphc.201801116DOI Listing
January 2019
1 Read

Synthesis and Characterization of Surface-Active Ionic Liquids Used in the Disruption of Escherichia Coli Cells.

Chemphyschem 2019 Jan 23. Epub 2019 Jan 23.

Department of Chemistry CICECO - Aveiro Institute of Materials, University of Aveiro Campus Universitário de Santiago, 3810-193, Aveiro, Portugal.

Twelve surface-active ionic liquids (SAILs) and surface-active derivatives, based on imidazolium, ammonium, and phosphonium cations and containing one, or more, long alkyl chains in the cation and/or the anion, were synthetized and characterized. The aggregation behavior of these SAILs in water, as well as their adsorption at solution/air interface, were studied by assessing surface tension and conductivity. The CMC values obtained (0. Read More

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http://doi.wiley.com/10.1002/cphc.201801127
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http://dx.doi.org/10.1002/cphc.201801127DOI Listing
January 2019
8 Reads

Influence of Urbach Energy, Temperature, and Longitudinal Position in the Active Layer on Carrier Diffusion Length in Perovskite Solar Cells.

Chemphyschem 2019 Jan 22. Epub 2019 Jan 22.

College of Engineering, IT and Environment, Charles Darwin University, Darwin, NT 0909, Australia.

The diffusion length of charge carriers in the active layer of a perovskite solar cell (PSC) of the structure Glass/PEDOT: PSS/CH NH PbI /PC60BM/Al is modelled. It is found that the diffusion length depends on the position x in the active layer measured from the PEDOT: PSS interface, Urbach energy and temperature. By varying the voltage in the range from zero to , it is shown that the dependence of diffusion length on the position x in the active layer reduces at higher voltage. Read More

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http://dx.doi.org/10.1002/cphc.201801038DOI Listing
January 2019

Characterization of H -Splitting Products of Frustrated Lewis Pairs: Benefit of Fast Magic-Angle Spinning.

Chemphyschem 2019 Jan 21. Epub 2019 Jan 21.

Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093, Zurich, Switzerland.

Proton spectroscopy in solid-state NMR on catalytic materials offers new opportunities in structural characterization, in particular of reaction products of catalytic reactions such as hydrogenation reactions. Unfortunately, the H NMR line widths in magic-angle spinning solid-state spectra are often broadened by an incomplete averaging of H- H dipolar couplings. We herein discuss two model compounds, namely the H -splitting products of two phosphane-borane Frustrated Lewis Pairs (FLPs), to study potentials and limitations of proton solid-state NMR experiments employing magic-angle spinning frequencies larger than 100 kHz at a static magnetic field strength of 20. Read More

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http://dx.doi.org/10.1002/cphc.201900006DOI Listing
January 2019
1 Read

Electrochemical Formation of Fe(IV)=O Derived from H O on a Hematite Electrode as an Active Catalytic Site for Selective Hydrocarbon Oxidation Reactions.

Chemphyschem 2019 Jan 18. Epub 2019 Jan 18.

Department of Chemical Science and Engineering Graduate School of Engineering Science, Osaka University 1-3 Machikaneyama, Toyonaka, Osaka, 560-8531, Japan.

The high-valence iron species (Fe(IV)=O) in the cytochrome P450 enzyme superfamily is generated via the activation of O , and serves as the active center of selective hydrocarbon oxidation reactions. Furthermore, P450 can employ an alternate route to produce Fe(IV)=O, even from H O without O activation. Meanwhile, Fe(IV)=O has recently been revealed to be the reactive intermediate during H O oxidation to O on hematite electrodes. Read More

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http://dx.doi.org/10.1002/cphc.201801207DOI Listing
January 2019
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Novel and Versatile Cobalt Azobenzene-Based Metal-Organic Framework as Hydrogen Adsorbent.

Chemphyschem 2019 Jan 18. Epub 2019 Jan 18.

Grupo de Tecnología Química, Energética, Mecánica y Ambiental, Universidad Rey Juan Carlos, Calle Tulipán s/n, 28933, Móstoles, Spain.

A novel URJC-3 material based on cobalt and 5,5'-(diazene-1,2-diyl)diisophthalate ligand, containing Lewis acid and basic sites, has been synthesized under solvothermal conditions. Compound URJC-3, with polyhedral morphology, crystallizes in the tetragonal and P4 2 2 space group, exhibiting a three-dimensional structure with small channels along a and b axes. This material was fully characterized, and its hydrogen adsorption properties were estimated for a wide range of temperatures (77-298 K) and pressures (1-170 bar). Read More

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http://doi.wiley.com/10.1002/cphc.201801151
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http://dx.doi.org/10.1002/cphc.201801151DOI Listing
January 2019
3 Reads

Direct Hydrogenation of Aluminum via Stabilization with Triethylenediamine: A Mechanochemical Approach to Synthesize the Triethylenediamine ⋅ AlH Adduct.

Chemphyschem 2019 Jan 18. Epub 2019 Jan 18.

Max-Planck-Institut für Kohlenforschung, Department of Heterogeneous Catalysis, Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany.

Two approaches for the synthesis of the triethylenediamine (TEDA) ⋅ AlH adduct have been discovered. Both, the mechanochemical procedure and the wet chemical method lead to crystalline products. Starting from metallic Al powder and TEDA, ball milling under a pressure of 100 bar H facilitates a direct hydrogenation of aluminum with conversions up to 90 %. Read More

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http://dx.doi.org/10.1002/cphc.201801093DOI Listing
January 2019
2 Reads

Electrical Double Layer as a Model of Interaction between Cellulose and Solid Acid Catalysts of Hydrolysis.

Chemphyschem 2019 Jan 17. Epub 2019 Jan 17.

Institute of Chemistry and Chemical Technology SB RAS, Federal Research Center "Krasnoyarsk Science Center SB RAS", Akademgorodok 50/24, Krasnoyarsk, 660036, Russia.

Solid acid catalysts of cellulose hydrolysis in aqueous media attract considerable research interest because of the ease of their separation from the reaction products. The nature of interaction between the two solids is a relevant topic of ongoing research. One aspect of behavior of solid acids in water was not previously discussed in literature with regard to hydrolysis of cellulose: electrolytic dissociation and formation of electric double layers. Read More

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http://dx.doi.org/10.1002/cphc.201801160DOI Listing
January 2019
1 Read

Hydride Pinning Pathway in the Hydrogenation of CO to Formic Acid on Dimeric Tin Dioxide.

Chemphyschem 2019 Jan 16. Epub 2019 Jan 16.

Department of Chemical Sciences, Tezpur Univeresity, Napaam, Sonitpur, Assam, India-, 784018.

Capture of CO and its conversion into organic feedstocks are increasingly needed as society moves towards a renewable energy economy. Here, a hydride-assisted selective reduction pathway is proposed for the conversion of CO to formic acid (FA) over SnO monomers and dimers. Our density functional theory calculations infer a strong chemisorption of CO on SnO clusters forming a carbonate structure, whereas heterolytic cleavage of H provides a new pathway for the selective reduction of CO to formic acid at low overpotential. Read More

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http://dx.doi.org/10.1002/cphc.201801194DOI Listing
January 2019
1 Read

Synthesis and Characterization of Oxazaborinin Phosphonate for Blue OLED Emitter Applications.

Chemphyschem 2019 Jan 15. Epub 2019 Jan 15.

Department of Physics and Earth Sciences, Jacobs University gGmbH, Campus Ring 1, 28759, Bremen, Germany.

A blue-light emitting material based on a boron complex containing heteroaromatic phosphonate ligand is synthesized and characterized. The Phospho-Fries rearrangement is used in the synthesis route of the ligand as a convenient method of introducing phosphonate groups into phenols. Structural, thermal and photophysical properties of the resulting oxazaborinin phosphonate compound have been characterized. Read More

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http://dx.doi.org/10.1002/cphc.201801087DOI Listing
January 2019
1 Read
3.419 Impact Factor

A-H…σ Hydrogen Bonds: Dihydrogen and Cycloalkanes as Proton Acceptors.

Chemphyschem 2019 Jan 15. Epub 2019 Jan 15.

Faculty of Chemistry, University of the Basque Country and Donostia International Physics Center (DIPC), P.K. 1072, 20080, Donostia, Spain.

ωB97XD/aug-cc-pVTZ calculations were performed for complexes of dihydrogen, cyclopropane, cyclobutane and cyclopentane, with simple proton donating species such as hydrogen fluoride, hydrogen chloride, water, hydrogen cyanide and acetylene. Numerous dependencies between geometrical, energetic and topological parameters of complexes considered were found, since various theoretical approaches were applied: Quantum Theory of 'Atoms in Molecules' (QTAIM), Natural Bond Orbital (NBO) method and energy decomposition analysis (EDA). It was confirmed that complexes of dihydrogen and cyclopropane are linked through the A-H…σ interactions that may be classified as hydrogen bonds. Read More

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http://dx.doi.org/10.1002/cphc.201900045DOI Listing
January 2019
2 Reads

An Analytical Bond Order Potential for Mg-H Systems.

Chemphyschem 2019 Jan 14. Epub 2019 Jan 14.

Sandia National Laboratories, Livermore, California, 94550, USA.

Magnesium-based materials provide some of the highest capacities for solid-state hydrogen storage. However, efforts to improve their performance rely on a comprehensive understanding of thermodynamic and kinetic limitations at various stages of (de)hydrogenation. Part of the complexity arises from the fact that unlike interstitial metal hydrides that retain the same crystal structures of the underlying metals, MgH and other magnesium-based hydrides typically undergo dehydrogenation reactions that are coupled to a structural phase transformation. Read More

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http://dx.doi.org/10.1002/cphc.201800991DOI Listing
January 2019
1 Read

Observing Single Hollow Porous Carbon Catalyst Collisions for Oxygen Reduction at Gold Nanoband Electrode.

Chemphyschem 2019 Jan 12. Epub 2019 Jan 12.

Department of Chemistry, Renmin University of China, Beijing, 100872, China.

The evaluation of single carbon particle catalysts is critical to better understand the relationship between structure and properties. Here, we use an electrochemical collision method to study the electrocatalytic behaviour of single hollow porous carbon catalyst on gold nanoband electrodes (AuNBE). We observed the catalytic current of oxygen reduction of single carbon particle and quantified the contribution of the porous structure to the catalytic performance. Read More

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http://dx.doi.org/10.1002/cphc.201801028DOI Listing
January 2019
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Recent Advances in the Use of Black TiO for Production of Hydrogen and Other Solar Fuels.

Chemphyschem 2019 Jan 11. Epub 2019 Jan 11.

Associate Professor S. Sartori, Department of Technology Systems, University of Oslo, NO-2027, Kjeller, Norway.

Black TiO has emerged as one of the most promising photocatalysts recently discovered. The reason behind its catalytic activity is considered to be due to the presence of defects and Ti species at the surface of black TiO nanostructures, which are crucial for its diverse applications. Moreover, disordered/crystalline surface layers and bulk regions have been identified and appear to influence the intrinsic properties of the material. Read More

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http://dx.doi.org/10.1002/cphc.201801094DOI Listing
January 2019
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Cation Redistribution along the Spiral of Ni-Doped Phyllosilicate Nanoscrolls: Energy Modelling and STEM/EDS Study.

Chemphyschem 2019 Jan 10. Epub 2019 Jan 10.

Laboratory of New Inorganic Materials, Ioffe Institute, 26 Politekhnicheskaya St., St. Petersburg, 194021, Russia.

Here, we study the stress-induced self-organization of Mg and Ni cations in the crystal structure of multiwalled (Mg ,Ni ) Si O (OH) phyllosilicate nanoscrolls. The phyllosilicate layer strives to compensate size and surface energy difference between the metal oxide and silica sheets by curling. But as soon as the layer grows, the scrolling mechanism becomes a spent force. Read More

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http://dx.doi.org/10.1002/cphc.201801144DOI Listing
January 2019
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Amide-Functionalized Porous Carbonaceous Anode Materials for Lithium-Ion Batteries.

Chemphyschem 2019 Jan 10. Epub 2019 Jan 10.

Advanced Batteries Research Center, Korea Electronics Technology Institute, 25, Saenari-ro, Bundang-gu, Seongnam-si, Gyeonggi-do, 13509, Republic of Korea.

Porous carbonaceous anode materials have received considerable attention as an alternative anode material, however, there is a critical bottleneck as it suffers from a large irreversible specific capacity loss over several initial cycles owing to undesired surface reactions. In order to suppress undesired surface reactions of porous carbonaceous anode material, here, we suggest a simple and convenient two-step surface modification approach that allows the embedding of an amide functional group on the surface of a porous carbonaceous anode, which effectively improves the surface stability. In this approach, the porous carbonaceous anode material is firstly activated by means of strong acid treatment comprising a combination of H SO and HNO , and it is subjected to further modification by means of an amide coupling reaction. Read More

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http://dx.doi.org/10.1002/cphc.201801018DOI Listing
January 2019
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Excited-State Dynamics of [Ru(bpy) ] Thin Films on Sensitized TiO and ZrO.

Chemphyschem 2019 Jan 8. Epub 2019 Jan 8.

Department: Department of Chemistry Division of Applied Physical Chemistry, KTH Royal Institute of Technology, Teknikringen 30, SE-10044, Stockholm, Sweden.

The excited state dynamics of Tris(2,2'-bipyridine)ruthenium(II) hexafluorophosphate, [Ru(bpy) (PF ) ], was investigated on the surface of bare and sensitized TiO and ZrO films. The organic dyes LEG4 and MKA253 were selected as sensitizers. A Stern-Volmer plot of LEG4-sensitized TiO substrates with a spin-coated [Ru(bpy) (PF ) ] layer on top shows considerable quenching of the emission of the latter. Read More

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http://dx.doi.org/10.1002/cphc.201801010DOI Listing
January 2019
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3.419 Impact Factor

Density Functional Theory Study of Aspirin Adsorption on BCN Sheets and their Hydrogen Evolution Reaction Activity: a Comparative Study with Graphene and Hexagonal Boron Nitride.

Chemphyschem 2019 Jan 8. Epub 2019 Jan 8.

Department of Chemical Engineering, IIT Kanpur, Kanpur, India -, 208016.

We explored the aspirin adsorption and their hydrogen evolution reaction (HER) activity in waste water of borocarbonitride sheets. Our results indicate that BCN sheets considered here show HER activity and exhibit superior performance regarding adsorption of aspirin in waste water in comparison with graphene and hexagonal boron nitride (h-BN). The drug molecule (aspirin) possesses a strong affinity to BCN, with the order of binding energy on following the order BCN∼h-BN>graphene. Read More

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http://dx.doi.org/10.1002/cphc.201801173DOI Listing
January 2019
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Liberating Native Mass Spectrometry from Dependence on Volatile Salt Buffers by Use of Gábor Transform.

Chemphyschem 2019 Jan 7. Epub 2019 Jan 7.

Department of Chemistry and Biochemistry, 1253 University of Oregon, Eugene, OR 97403-1253, USA.

Volatile salts, such as ammonium acetate, are commonly used in buffers for the analysis of intact proteins and protein complexes in native electrospray ionization mass spectrometry. Although these solutions are not technically buffers near pH 7, the volatile nature of the salt minimizes ion adduction to proteins upon transfer to vacuum. Conversely, common biochemical salt buffers, such as Tris/NaCl, are not traditionally used in native mass spectrometry because of the tendency of sodium and other ions to adduct to proteins or form large cluster ions, severely frustrating accurate mass assignment. Read More

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http://dx.doi.org/10.1002/cphc.201900022DOI Listing
January 2019
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Microgravimetric and Spectroscopic Analysis of Solid-Electrolyte Interphase Formation in Presence of Additives.

Chemphyschem 2019 Jan 7. Epub 2019 Jan 7.

Electrochemistry and Electroplating Group, Technische Universität Ilmenau, Ilmenau, 98693, Germany.

Electrochemical quartz crystal microbalance (EQCM) with damping monitoring is applied for real-time analysis of solid-electrolyte interphase (SEI) formation in diphenyl octyl phosphate (DPOP) and vinylene carbonate (VC) modified electrolytes. Fast SEI formation is observed for the DPOP containing electrolyte, whereas slow growth is detected in VC-modified and reference electrolytes. QCM measurements in a dry state show considerable reduction of the mass quantity for DPOP and reference samples and minor mass decrease for the SEI layer formed in the presence of VC. Read More

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http://doi.wiley.com/10.1002/cphc.201801001
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http://dx.doi.org/10.1002/cphc.201801001DOI Listing
January 2019
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Interactions of Hydrogen with Pd@MOF Composites.

Chemphyschem 2019 Jan 7. Epub 2019 Jan 7.

School of Engineering and Materials Science, Queen Mary University of London, Mile End Road, E1 4NS, London, United Kingdom.

Physisorption and chemisorption of hydrogen on solid-state materials are two fundamentally different interactions, both of which display advantages and drawbacks for hydrogen storage. It has been hypothesised that their combination by merging two classes of materials showing different sorption behaviour towards hydrogen in the same composite may synergistically combine their desirable properties. As representatives of such composites, palladium nanoparticles, nanoclusters, and single atoms have been encapsulated in a metal-organic framework matrix, embedded, or immobilised in its pores, respectively. Read More

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http://dx.doi.org/10.1002/cphc.201801092DOI Listing
January 2019
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Comparative Study of Alkali-Cation-Based (Li , Na , K ) Electrolytes in Acetonitrile and Alkylcarbonates.

Chemphyschem 2019 Jan 7. Epub 2019 Jan 7.

Université de Tours, Laboratoire PCM2E, Parc de Grandmont, 37200, Tours, France.

The development of a suitable functional electrolyte is urgently required for fast-charging and high-voltage alkali-ion (Li, Na, K) batteries as well as next-generation hybrids supercapacitors. Many recent works focused on an optimal selection of electrolytes for alkali-ion based systems and their electrochemical performance but the understanding of the fundamental aspect that explains their different behaviour is rare. Herein, we report a comparative study of transport properties for LiPF , NaPF , KPF in acetonitrile (AN) and a binary mixture of ethylene carbonate (EC), dimethyl carbonate (DMC): (EC/DMC : 1/1, weigh) through conductivities, densities and viscosities measurements in wide temperature domain. Read More

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http://dx.doi.org/10.1002/cphc.201801064DOI Listing
January 2019
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Interrogation of the effect of polymorphism of a metal-organic framework host on the structure of embedded Pd guest nanoparticles.

Chemphyschem 2019 Jan 6. Epub 2019 Jan 6.

Queen Mary University of London, School of Engineering and Materials Science, Mile End Road, E1 4NS, London, UNITED KINGDOM.

Metal-organic frameworks (MOFs) are very promising host materials for nanoscale guest materials. However, some MOFs such as MIL-53 are known to undergo phase transitions which can complicate the guest particle size control. In this study, Pd nanoparticles embedded in Al-MIL-53 were synthesised via (a) electrodeposition and (b) gas-phase reduction. Read More

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http://dx.doi.org/10.1002/cphc.201801037DOI Listing
January 2019
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Comparison of σ-/π-Hole Tetrel Bonds between TH F/F TO and H CX (X=O, S, Se).

Chemphyschem 2019 Jan 4. Epub 2019 Jan 4.

Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China.

Several σ-hole and π-hole tetrel-bonded complexes with a base H CX (X=O, S, Se) have been studied, in which TH F (T=C-Pb) and F TO (T=C and Si) act as the σ-hole and π-hole donors, respectively. Generally, these complexes are combined with a primary tetrel bond and a weak H-bond. Only one minimum tetrel-bonded structure is found for TH F, whereas two minima tetrel-bonded complexes for some F TO. Read More

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http://dx.doi.org/10.1002/cphc.201800990DOI Listing
January 2019
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Proton Relaxometry of Long-Lived Spin Order.

Chemphyschem 2019 Jan 2. Epub 2019 Jan 2.

Laboratoire des biomolécules, LBM, Département de chimie, École Normale Supérieure, PSL University, Sorbonne Université, CNRS, 24 rue Lhomond, 75231, Paris cedex 05, France.

A study of long-lived spin order in chlorothiophene carboxylates at both high and low magnetic fields is presented. Careful sample preparation (removal of dissolved oxygen in solution, chelating of paramagnetic impurities, reduction of convection) allows one to obtain very long-lived singlet order of the two coupled protons in chlorothiophene derivatives, having lifetimes of about 130 s in D O and 240 s in deuterated methanol, which are much longer than the T -relaxation times (18 and 30 s, respectively, at a field =9.4 T). Read More

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http://dx.doi.org/10.1002/cphc.201800960DOI Listing
January 2019
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Tuning the Magnetic Properties of Columnar Benzo[e][1,2,4]triazin-4-yls with the Molecular Shape.

Chemphyschem 2019 Jan 2. Epub 2019 Jan 2.

Faculty of Chemistry, University of Łódź, Tamka 12, 91-403, Łódź, Poland.

A homologous series of disc-like 1,3,6-trisubstituted benzo[e][1,2,4]triazin-4-yls 1[n] was synthesized and their structural, thermal, optical, magnetic, and electric properties were investigated. The results demonstrate that all members of the series display a Col phase with clearing temperatures depending on the length of the alkoxy chains at the N(1) position, hence the shape of the disc. Powder XRD and magnetic data indicate a gradual change in the column diameter and magnetic behavior in the series in transition from half-disc in 1[0] (antiferromagnetic interactions) to full-disc geometry in the 1[12] homologue (ferromagnetic interactions with J/k =+7. Read More

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http://dx.doi.org/10.1002/cphc.201800965DOI Listing
January 2019
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Luminescence Spectroscopy of Rhodamine Homodimer Dications in Vacuo Reveals Strong Dye-Dye Interactions.

Chemphyschem 2018 Dec 21. Epub 2018 Dec 21.

Department of Physics and Astronomy, Aarhus University, Denmark.

Being alone or together makes a difference for the photophysics of dyes but for ionic dyes it is difficult to quantify the interactions due to solvent screening and nearby counter ions. Gas-phase luminescence experiments are desirable and now possible based on recent developments in mass spectrometry. Here we present results on tailor-made rhodamine homodimers where two dye cations are separated by methylene linkers, (CH ) . Read More

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http://dx.doi.org/10.1002/cphc.201800933DOI Listing
December 2018
5 Reads