6,846 results match your criteria Chemphyschem : a European journal of chemical physics and physical chemistry[Journal]


G-SERF editing in two-dimensional pure shift TOCSY: Scalar coupling measurements for a group of spins in organic molecules.

Chemphyschem 2019 Apr 18. Epub 2019 Apr 18.

Tata Institute of Fundamental Research, Chemical Sciences, Homi Bhabha Road, Colaba, 400005, Mumbai, INDIA.

A novel G-SERF-PSYCHE-TOCSY NMR pulse scheme has been proposed, which produces TOCSY chemical shift correlations, on one hand, and scalar coupling values for the spins scalarly coupled to irradiated resonances, by showing them as doublets along the indirect dimension, on the other. Therefore, recording such an experiment, for a group of spins with overlapping chemical shifts, in organic molecules can adequately provide scalar coupling information in a G-SERF manner along the indirect dimensions, and they can be assigned to particular spin pairs. Such COSY chemical shift correlations (which appear as doublets for the scalarly coupled spins) can be readily discriminated from the TOCSY peaks (which do not show such splitting) in the G-SERF-PSYCHE-TOCSY spectrum. Read More

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http://dx.doi.org/10.1002/cphc.201900174DOI Listing

Look better. Single atoms in chemistry, and single atoms in physics.

Authors:
Mario Pagliaro

Chemphyschem 2019 Apr 18. Epub 2019 Apr 18.

CNR, ISMN, via U. La Malfa 153, 90146, Palermo, ITALY.

Fostering fruitful collaboration between chemistry and physics scholars, the analysis of the differences in the practical approach to single atoms in chemistry and in physics affords a number of conceptual outcomes pointing to a more balanced relationship between chemistry and physics. Read More

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http://dx.doi.org/10.1002/cphc.201900311DOI Listing

Can Cyanuric Acid and 2,4,6-Triaminopyrimidine Containing Ribonucleosides be Components of Prebiotic RNA? Insights from QM Calculations and MD Simulations.

Chemphyschem 2019 Apr 17. Epub 2019 Apr 17.

University of Lethbridge, Department of Chemistry and Biochemistry, 4401 University Drive West, T1K 3M4, Lethbridge, CANADA.

As a step toward assessing their fitness as pre-RNA nucleobases, we employ DFT and MD simulations to analyze the noncovalent interactions of cyanuric acid (CA) and 2,4,6-triaminopyrimidine (TAP), and the structural properties of the associated ribonucleosides (rNs) and oligonucleotides. Our calculations reveal that the TAP:CA pair has a comparable hydrogen-bond strength to the canonical A:U pair. This strengthens the candidature of CA and TAP as prebiotic nucleobases. Read More

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https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.2019002
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http://dx.doi.org/10.1002/cphc.201900237DOI Listing
April 2019
1 Read

Superhalogens as Building Blocks of Super Lewis Acids.

Chemphyschem 2019 Apr 16. Epub 2019 Apr 16.

Haldia Institute of Technology, School of Applied Sciences, Haldia, 721657, Haldia, INDIA.

Lewis acids play an important role in synthetic chemistry. Using first-principle calculations on some newly designed molecules containing boron and organic heterocyclic superhalogen ligands, we show that the acid strength depends on the charge of the central atom as well as on the ligands attached to it. In particular, the strength of the Lewis acid increases with increasing electron withdrawing power of the ligand. Read More

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https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.2019002
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http://dx.doi.org/10.1002/cphc.201900267DOI Listing
April 2019
2 Reads

Aggregation Induced Emission Based Sensing Platform for Selective Detection of Zn2+: Experimental and Theoretical Investigations.

Chemphyschem 2019 Apr 15. Epub 2019 Apr 15.

INDIA.

Fluorescent chemosensors with aggregation induced emission enhancement (AIEE) emerge as promising tools in the field of sensing materials. Herein, we report the design, synthesis and applicability of a Schiff base chemosensor 1-(benzo[1,3]dioxol-4-ylmethylene-hydrazonomethyl)-naphthalen-2-ol (Hbdhn) of AIE characteristics that exhibits highly effective and selective response towards Zn2+. The sensing effect of Hbdhn was evaluated by means of absorption/emission spectra and corresponding underlying photophysical mechanisms were proposed based on extensive quantum-chemical (TD)DFT calculations. Read More

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http://dx.doi.org/10.1002/cphc.201900113DOI Listing

An original monomer sampling from a ready-made Aβ42 NMR fibril suggested a turn-β-strand synergetic seeding mechanism.

Chemphyschem 2019 Apr 11. Epub 2019 Apr 11.

University of Jinan, School of Chemistry and Chemical Engineering, No.336, , Nanxinzhuang West Road, 250022, Jinan , CHINA.

Aggregation of amyloid beta (Aβ) is a central step of Alzheimer's disease. Aβ42 monomers are building blocks in the formation of both "on pathway" intermediate structures and "off pathway" oligomers. How to sample an Aβ monomer becomes a problem however due to the instinct of Aβ high flexibility and diversity as well as aggregation propensity. Read More

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http://dx.doi.org/10.1002/cphc.201801137DOI Listing

Understanding regium bonds and their competition with hydrogen bonds in Au2:HX complexes.

Chemphyschem 2019 Apr 11. Epub 2019 Apr 11.

Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain, SPAIN.

A theoretical study of the regium and hydrogen bonds (RB and HB, respectively) in Au2:HX complexes have been carried out by means of CCSD(T) calculations. The theoretical study shows as overall outcome that in all cases the complexes exhibiting RB are more stable that those with HB. The binding energies for RB complexes range between -24 and -180 kJ·mol-1 while those HB complexes are between -6 and -19 kJ·mol-1. Read More

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http://dx.doi.org/10.1002/cphc.201900354DOI Listing

Molecular Dynamics of Excited State Intramolecular Charge Transfer in Solution by Coherent Nuclear Wave Packets.

Chemphyschem 2019 Apr 11. Epub 2019 Apr 11.

Pohang University of Science and Technology, Department of Chemistry, San-31 Hyoja-Dong, 37673, Pohang, KOREA, REPUBLIC OF.

Revealing a proper reaction coordinate in a chemical reaction is the key step towards elucidation of the molecular reaction dynamics. In this report, we investigated dynamics of intramolecular charge transfer (ICT) of 8-aminopyrene-1,3,6-trisulfonic acid (APTS) occurring in the excited state by time-resolved fluorescence (TF) and TF spectra. Accurate reaction rates and rate-dependent nuclear wave packets in the product state allow detailed investigation of the molecular reaction dynamics. Read More

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http://dx.doi.org/10.1002/cphc.201801103DOI Listing

Substituent Effect Transmission Power of Alkyl, Alkenyl, Alkynyl, Phenyl, Thiophenyl and Polyacene Spacers.

Chemphyschem 2019 Apr 11. Epub 2019 Apr 11.

National Institute for Interdisciplinary Science and Technology, Chemical Sciences and Technology Division, Pappanamcode, 695019, Trivandrum, INDIA.

The transmission of substituent effect through a variety of spacers viz. alkyl, alkenyl, alkynyl, phenyl, thiophenyl, and polyacene has been studied by modeling Y-G-X type molecular systems (Y- reaction center, G - spacer moiety and X - substituent) using B3LYP/6-31G(d,p) density functional theory. The reaction center is always kept as a CC double bond and the molecular electrostatic potential (MESP) minimum (Vmin) observed for this bond showed subtle variation with respect to the changes in the spacer unit and the nature of substituent. Read More

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http://dx.doi.org/10.1002/cphc.201900206DOI Listing

Observation of photoelectron circular dichroism using a nanosecond laser.

Chemphyschem 2019 Apr 11. Epub 2019 Apr 11.

Universitaet Kassel, Institut fuer Physik, Heinrich-Plett-Str. 40, 34132, Kassel, GERMANY.

Photoelectron circular dichroism (PECD) is a fascinating phenomenon both from a fundamental science aspect but also due to its emerging role as a highly sensitive analytic tool for chiral recognition in the gas phase. PECD has been studied with single-photon as well as multi-photon ionization. The latter has been investigated in the short pulse limit with femtosecond laser pulses, where ionization can be thought of as an instantaneous process. Read More

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http://dx.doi.org/10.1002/cphc.201900289DOI Listing

Temperature-Dependent Photoluminescence of Silver-Indium-Sulfide Nanocrystals in Aqueous Colloidal Solutions.

Chemphyschem 2019 Apr 11. Epub 2019 Apr 11.

Technische Universitat Chemnitz, Semiconductor Physics, Reichenhainer Straße 70, 09126, Chemnitz, GERMANY.

The temperature dependence of the photoluminescence (PL) intensity of colloidal semiconductor nanocrystals (NCs) makes them an appealing option in bio-sensing applications. Here, we probed the temperature-dependent PL behavior of aqueous glutathione (GSH)-capped Ag-In-S (AIS) NCs and their core/shell AIS/ZnS heterostructures. We show that both core and core-shell materials reveal strong PL quenching upon heating from 10 to 80oC, which is completely reversible upon cooling. Read More

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http://dx.doi.org/10.1002/cphc.201900088DOI Listing

Light-Harvesting Antenna and Proton-Activated Photodynamic Effect of a Novel BODIPY-Fullerene C Dyad as Potential Antimicrobial Agent.

Chemphyschem 2019 Apr 10. Epub 2019 Apr 10.

IDAS-CONICET, Departamento de Química Facultad de Ciencias Exactas, Físico-Químicas y Naturales, Universidad Nacional de Río Cuarto, Ruta Nacional 36 Km 601, X5804BYA, Río Cuarto, Córdoba, Argentina.

A covalently linked BODIPY-fullerene C dyad (BDP-C ) was synthesized as a two-segment structure, which consists of a visible light-harvesting antenna attached to an energy or electron acceptor moiety. This structure was designed to improve the photodynamic action of fullerene C to inactivate bacteria. The absorption spectrum of BDP-C was found to be a superposition of the spectra of its constitutional moieties, whereas the fluorescence emission of the BODIPY unit was strongly quenched by the fullerene C . Read More

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https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.2019001
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http://dx.doi.org/10.1002/cphc.201900181DOI Listing
April 2019
6 Reads

The Driving Force for the Acylation of β-Lactam Antibiotics by L,D-Transpeptidase 2: Quantum Mechanics/Molecular Mechanics (QM/MM) Study.

Chemphyschem 2019 Apr 10. Epub 2019 Apr 10.

Catalysis and Peptide Research Unit, School of Health Sciences, University of KwaZulu-Natal, Durban, 4041, South Africa.

β-lactam antibiotics, which are used to treat infectious diseases, are currently the most widely used class of antibiotics. This study focused on the chemical reactivity of five- and six-membered ring systems attached to the β-lactam ring. The ring strain energy (RSE), force constant (FC) of amide (C-N), acylation transition states and second-order perturbation stabilization energies of 13 basic structural units of β-lactam derivatives were computed using the M06-2X and G3/B3LYP multistep method. Read More

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http://dx.doi.org/10.1002/cphc.201900173DOI Listing
April 2019
1 Read

Early time solvation dynamics probed by spectrally resolved degenerate pump-probe spectroscopy.

Chemphyschem 2019 Apr 10. Epub 2019 Apr 10.

INDIA.

The dynamic role of solvent in influencing the rates of physico-chemical processes (for example, polar solvation and electron transfer) has been extensively studied using time-resolved fluorescence spectroscopy. Here we study ultrafast excited state relaxation dynamics of of three different probes (DNTTCI, IR-140 and IR-144) in two polar solvents, ethanol and ethylene glycol, using spectrally-resolved degenarate pump-probe spectroscopy. We discuss how time resolved emission spectra can be directly used for constructing relaxation correlation function, obviating spectral resonstruction andestimation oftime-zero spectrum in non-polar solvent. Read More

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https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.2019001
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http://dx.doi.org/10.1002/cphc.201900189DOI Listing
April 2019
1 Read

Release of Formic Acid from Copper Formate: Hydride, Proton Coupled Electron and Hydrogen Atom Transfer All Play their Role.

Chemphyschem 2019 Apr 8. Epub 2019 Apr 8.

Universitat Innsbruck, Institut fuer Ionenphysik und Angewandte Physik, Technikerstrasse 25, 6020, Innsbruck, AUSTRIA.

While the mechanism of transforming carbon dioxide to formate with copper hydride is well understood, it is not clear how formic acid is ultimately released. Here, we show how formic acid is formed in the decomposition of the copper formate clusters Cu(II)(HCOO)3- and Cu(II)2(HCOO)5-. Infrared irradiation resonant with the antisymmetric C-O stretching mode activates the cluster, resulting in the release of formic acid and carbon dioxide. Read More

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http://dx.doi.org/10.1002/cphc.201900095DOI Listing
April 2019
1 Read

Supramolecular Coordination of Pb2+ Defects in Hybrid Lead Halide Perovskite Films Using Truxene Derivatives as Lewis Base Interlayers.

Chemphyschem 2019 Apr 8. Epub 2019 Apr 8.

Institute of Chemical Research of Catalonia-The Barcelona Institute of Science and Technology (ICIQ-BIST), Avda. Països Catalans 16, 43007 Tarragona, Spain, SPAIN.

Truxene derivatives, due to their molecular structure and properties, are good candidates for the passivation of defects when deposited onto hybrid lead halide perovskite thin films. Moreover, their semiconductor characteristics can be tailored through the modification of their chemical structure, which allows-upon light irradiation- the interfacial charge transfer between the perovskite film and the truxene molecules. In this work, we analysed the use of the molecules as surface passivation agents and their use in complete functional solar cells. Read More

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http://dx.doi.org/10.1002/cphc.201900068DOI Listing

Efficient building-blocks for solid state peptide synthesis of spin-labeled peptides for EPR and DNP applications.

Chemphyschem 2019 Apr 5. Epub 2019 Apr 5.

TU Darmstadt, Chemistry, Alarich-Weiss-Str. 8, 64287, Darmstadt, GERMANY.

Specific spin labeling allows the site selective investigation of biomolecules by EPR and DNP enhanced NMR spectroscopy. A novel spin labeling strategy for commercially available Fmoc-amino acids is developed. In this approach, the PROXYL spin label is covalently attached to the hydroxyl side chain of three amino acids hydroxyproline (Hyp), serine (Ser) and tyrosine (Tyr) by a simple three-step synthesis route. Read More

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http://dx.doi.org/10.1002/cphc.201900211DOI Listing
April 2019
1 Read

Contribution of discharge excited atomic N, N₂*, and N₂+ to a plasma/liquid interfacial reaction as suggested by quantitative analysis.

Chemphyschem 2019 Apr 4. Epub 2019 Apr 4.

Kyushu Institute of Technology, Dept. of Biological Functions and Systems Engineering, Kitakyushu Science and Research Park, 808-0196, Fukuoka, JAPAN.

Electric-discharge nitrogen comprises three main types of excited nitrogen species-atomic nitrogen (Natom), excited nitrogen molecules (N₂*), and nitrogen ions (N₂+)-which have different lifetimes and reactivities. In particular, the interfacial reaction locus between the discharged nitrogen and the water phase produces nitrogen compounds such as ammonia and nitrate ions (denoted as N-compounds generically); this is referred to as the plasma/liquid interfacial (P/L) reaction. The Natom amount was analyzed quantitatively to clarify the contribution of Natom to the P/L reaction. Read More

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http://dx.doi.org/10.1002/cphc.201900212DOI Listing

Polyamine Colloids Cross-Linked with Phosphate Ions: Towards Understanding the Solution Phase Behavior.

Chemphyschem 2019 Apr 5;20(8):1044-1053. Epub 2019 Apr 5.

Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), CONICET, La Plata, 1900, Argentina.

Ionically crosslinked poly(allylamine)/phosphate (PAH/Pi) colloids consist of self-assembled nanostructures stabilized by supramolecular interactions. Under physiological conditions, these interactions should be present at high ionic strength and only in a narrow pH window to be effective as drug delivery agents. In this work we study the effect of the pH and ionic strength in the chemical behaviour of inorganic phosphate (Pi), poly(allylamine hydrochloride) (PAH) and their mixture in aqueous solution (PAH-Pi). Read More

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http://dx.doi.org/10.1002/cphc.201900046DOI Listing
April 2019
4 Reads

Spectroscopic analysis of protein crowded environments using the charge-transfer fluorescence probe ANS.

Chemphyschem 2019 Apr 3. Epub 2019 Apr 3.

Kyoto Prefectural University, Biomolecular Chemistry, 1-5 Shimogamo-hangi, Sakyo, 606-8522, Kyoto, JAPAN.

The molecular behaviors of proteins under crowding conditions are crucial for understanding the protein actions in intracellular environments. Under a crowded environment, the distance between protein molecules is almost the same size as the molecular level, thus, both the excluded volume effect and short ranged soft chemical interaction on protein surface could induce the complicated influence on the protein behavior cooperatively. Recently, various kinds of analytical approaches from macroscopic to microscopic aspects have been made to evaluate the crowding effect. Read More

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http://dx.doi.org/10.1002/cphc.201900226DOI Listing
April 2019
3.419 Impact Factor

Examining the structure sensitivity of the Oxygen Evolution Reaction on Pt single crystal electrodes: a combined experimental and theoretical study.

Chemphyschem 2019 Apr 2. Epub 2019 Apr 2.

Universitat Bern, Department of Chemistry and Biochemistry, Freiestrasse 3, 3012, Bern, SWITZERLAND.

In the present work we investigate the structure sensitivity of the oxygen evolution reaction (OER) combining electrochemistry, in-situ spectroscopy and density functional theory calculations. The intrinsic difficulty of such studies is the fact that at electrode potentials where the OER is observed the electrode material is highly oxidized. As a consequence, the surface structure during the reaction is in general ill-defined and only scarce knowledge exists concerning the structure-activity relationship of this important reaction. Read More

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http://dx.doi.org/10.1002/cphc.201900193DOI Listing

Reactivity of the Indenyl Radical (C H ) with Acetylene (C H ) and Vinylacetylene (C H ).

Chemphyschem 2019 Apr 2. Epub 2019 Apr 2.

Department of Chemistry and Biochemistry, Florida International University, Miami, FL 33199, USA.

The reactions of the indenyl radicals with acetylene (C H ) and vinylacetylene (C H ) is studied in a hot chemical reactor coupled to synchrotron based vacuum ultraviolet ionization mass spectrometry. These experimental results are combined with theory to reveal that the resonantly stabilized and thermodynamically most stable 1-indenyl radical (C H ) is always formed in the pyrolysis of 1-, 2-, 6-, and 7-bromoindenes at 1500 K. The 1-indenyl radical reacts with acetylene yielding 1-ethynylindene plus atomic hydrogen, rather than adding a second acetylene molecule and leading to ring closure and formation of fluorene as observed in other reaction mechanisms such as the hydrogen abstraction acetylene addition or hydrogen abstraction vinylacetylene addition pathways. Read More

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https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.2019000
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http://dx.doi.org/10.1002/cphc.201900052DOI Listing
April 2019
1 Read

Structural aspects of the O-glycosylation linkage in glycopeptides via MD simulations and comparison with NMR experiments.

Chemphyschem 2019 Mar 28. Epub 2019 Mar 28.

Universitat fur Bodenkultur Wien, Department of Molecular Modeling and Simulation, Muthgasse 18, 1190, Wien, AUSTRIA.

A powerful conformational searching and enhanced sampling simulation method, and unbiased molecular dynamics simulations have been used along with NMR spectroscopic observables to provide a detailed structural view of O-glycosylation. For four model systems, the force-field parameters can accurately predict experimental NMR observables (J couplings and NOE's). This enables us to derive conclusions based on the generated ensembles, in which O-glycosylation affects the peptide backbone conformation by forcing it towards to an extended conformation. Read More

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http://dx.doi.org/10.1002/cphc.201900079DOI Listing

Influence of Defects on the Stability and Hydrogen-Sorption Behavior of Mg-Based Hydrides.

Chemphyschem 2019 Mar 26. Epub 2019 Mar 26.

Institute Néel, CNRS, 25 Avenue des Martyrs, BP 166, 38042, Grenoble Cedex 9, France.

This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Read More

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https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.2018011
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http://dx.doi.org/10.1002/cphc.201801125DOI Listing
March 2019
4 Reads

Nonlinear Migration Dynamics of Excess Electrons along Linear Oligopeptides Controlled by Applied Electric Field.

Chemphyschem 2019 Mar 25. Epub 2019 Mar 25.

Shandong University, The Center for Modeling & Simulation Chemistry, Institute of Theoretical Chemist, 27 Shanda Nan Road, 250100, Jinan, CHINA.

Migration of an excess electron along linear oligopeptides controlled by applied electric field (Eex) is theoretically investigated. Two structural properties including electron-binding ability and dipole moment of linear oligopeptides are sensitive to Eex and can be largely modulated by Eex due to the competition of Eex and inner electric field and electron transfer caused by Eex. With increase of Eex, in low Eex, two structural properties decrease slightly, while in high Eex, electron-binding ability keeps increasing largely and dipole moments firstly increase largely and then increase mildly at higher Eex. Read More

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http://dx.doi.org/10.1002/cphc.201900149DOI Listing

Optimizing Dispersion, Exfoliation, Synthesis, and Device Fabrication of Inorganic Nanomaterials Using Hansen Solubility Parameters.

Chemphyschem 2019 Mar 21. Epub 2019 Mar 21.

Key Laboratory of Cluster Science, Ministry of Education of China Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, P. R. China.

Hansen solubility parameters (HSPs) were established by Hansen in 1967 and predict miscibility between different material systems. So far, HSP theory works across polymers, crystalline bulk solids and nanomaterials and can be used to identify single solvents or, more likely, blends of solvents that deliver not only the initial solubility but also control it during reaction processes. This minireview summarizes the recent progress on HSP theory to optimize dispersion, exfoliation, synthesis, and device fabrication of inorganic nanomaterials. Read More

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https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.2019001
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http://dx.doi.org/10.1002/cphc.201900110DOI Listing
March 2019
7 Reads

Design Rules for Metal-Organic Framework Stability in High-Pressure Hydrogen Environments.

Chemphyschem 2019 Mar 21. Epub 2019 Mar 21.

Chemistry, Combustion, and Materials Center, Sandia National Laboratories, Livermore, California, 94551, United States.

Stability of metal-organic frameworks (MOFs) under hydrogen is of particular importance for a diverse range of applications, including catalysis, gas separations, and hydrogen storage. Hydrogen in gaseous form is known to be a strong reducing agent and can potentially react with the secondary building units of a MOF and decompose the porous framework structure. Moreover, rapid pressure swings expected in vehicular hydrogen storage could create significant mechanical stresses within MOF crystals that cause partial or complete pore collapse. Read More

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https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.2018011
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http://dx.doi.org/10.1002/cphc.201801190DOI Listing
March 2019
9 Reads
3.419 Impact Factor

A Trigonal Prismatic Cobalt(II) Complex as a Single Molecule Magnet with a Reduced Contribution from Quantum Tunneling.

Chemphyschem 2019 Apr 5;20(8):1001-1005. Epub 2019 Apr 5.

A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilova str. 28, 119991, Moscow, Russia.

Herein, we report a new trigonal prismatic cobalt(II) complex that behaves as a single molecule magnet. The obtained zero-field splitting, which is also directly accessed by THz-EPR spectroscopy (-102.5 cm ), results in a large magnetization reversal barrier U of 205 cm . Read More

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http://dx.doi.org/10.1002/cphc.201900219DOI Listing
April 2019
3.419 Impact Factor

Boron Doped Carbon Dots with Unusually High Photoluminescence Quantum Yield for Ratiometric Intracellular pH Sensing.

Chemphyschem 2019 Apr 8;20(8):1018-1027. Epub 2019 Apr 8.

Department of Chemistry, Indian Institute of Technology Guwahati, Guwahati-, 781039, Assam, India.

Herein we report that boron doping in carbon dots results in increased photoluminescence (PL) quantum yield, which could be used for ratiometric intracellular pH sensing in cancer cell lines. Using a mixture of citric acid monohydrate, thiourea, and boric acid, microwave-assisted synthesis of boron doped blue emitting carbon dots (B-Cdots) with an average size of 3.5±1. Read More

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http://dx.doi.org/10.1002/cphc.201900140DOI Listing
April 2019
1 Read

Morphology-Dependent Stability of Complex Metal Hydrides and Their Intermediates Using First-Principles Calculations.

Chemphyschem 2019 Mar 18. Epub 2019 Mar 18.

Lawrence Livermore National Laboratory, 7000 East Ave, Livermore, CA 94550, USA.

Complex light metal hydrides are promising candidates for efficient, compact solid-state hydrogen storage. (De)hydrogenation of these materials often proceeds via multiple reaction intermediates, the energetics of which determine reversibility and kinetics. At the solid-state reaction front, molecular-level chemistry eventually drives the formation of bulk product phases. Read More

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http://dx.doi.org/10.1002/cphc.201801132DOI Listing

Hydrogen in Palladium and Storage Properties of Related Nanomaterials: Size, Shape, Alloying, and Metal-Organic Framework Coating Effects.

Chemphyschem 2019 Mar 18. Epub 2019 Mar 18.

Division of Chemistry, Graduate School of Science, Kyoto University Kitashirakawa-Oiwakecho, Sakyo-ku, Kyoto, 606-8502, Japan.

One of the key issues for an upcoming hydrogen energy-based society is to develop highly efficient hydrogen-storage materials. Among the many hydrogen-storage materials reported, transition-metal hydrides can reversibly absorb and desorb hydrogen, and have thus attracted much interest from fundamental science to applications. In particular, the Pd-H system is a simple and classical metal-hydrogen system, providing a platform suitable for a thorough understanding of ways of controlling the hydrogen-storage properties of materials. Read More

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http://dx.doi.org/10.1002/cphc.201900109DOI Listing
March 2019
1 Read

Ligand Effect on the Stability of Water-Soluble Iridium Catalysts for High-Pressure Hydrogen Gas Production by Dehydrogenation of Formic Acid.

Chemphyschem 2019 Mar 18. Epub 2019 Mar 18.

Research Institute for Chemical Process Technology Department of Materials and Chemistry, National Institute of Advanced Industrial Science and Technology, Sendai, Miyagi, 983-8551, Japan.

Aiming to develop a highly effective and durable catalyst for high-pressure H production from dehydrogenation of formic acid (DFA), the ligand effect on the catalytic activity and stability of Cp*Ir (Cp*:pentamethylcyclopentadienyl anion) complexes were investigated using 5 different kinds of N,N'-bidentate ligands (bipyridine, biimidazoline, pyridyl-imidazoline, pyridyl-pyrazole and picolinamide). The Ir complex with biimidazoline ligand exhibited the highest catalytic activity, but deactivation occurred readily at high pressure. The pyridine moiety in the ligand can enhance the stability of Ir complex catalysts for the high-pressure reaction. Read More

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http://dx.doi.org/10.1002/cphc.201900137DOI Listing

Theoretical ab Initio Study on Cooperativity Effects between Nitro π-hole and Halogen Bonding Interactions.

Chemphyschem 2019 Mar 18. Epub 2019 Mar 18.

Department of Chemistry, Universitat de les Illes Balears, Crta de Valldemossa km 7.5, 07122, Palma de Mallorca (Baleares), SPAIN.

This article analyzes the interplay between nitro's π-hole and halogen-bonding (XB) interactions in nitroarenes. Remarkable cooperativity effects are observed when π-hole and XB interactions coexist in the same complex. The nitroarene presents two π-holes, one approximately over the N atom of the nitro group and the other over the aromatic ring, being the former more positive. Read More

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http://dx.doi.org/10.1002/cphc.201900142DOI Listing
March 2019
3.419 Impact Factor

Statistical Thermodynamics Unveils How Ions Influence an Aqueous Diels-Alder Reaction.

Chemphyschem 2019 Mar 18. Epub 2019 Mar 18.

University of York, Chemistry, York Structural Biology Laboratory, Department of Chemistry, University of York, University of York, University of York, York, UNITED KINGDOM.

The kinetics of Diels-Alder (DA) reactions in water has been known to be altered by salts for a long time. Yet the question how salts influence the reaction rate, either as rate-enhancing or rate-reducing additives, has so far remained unresolved. Conflicting hypotheses involve (i) indirect salt contributions through the modulation of internal pressure and (ii) making (or breaking) of the so-called "water-structure" by salts that strengthen (or weaken) the hydrophobic effect. Read More

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http://dx.doi.org/10.1002/cphc.201900024DOI Listing

Strategy to Induce Multiferroic Property in (RTiO ) /(RVO ) Superlattices: A First-Principles Study.

Chemphyschem 2019 Mar 15. Epub 2019 Mar 15.

State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, P. R. China.

By first-principles calculations, lanthanide contraction is applied on a 1/1 (with symmetric center) and a 2/2 (with non-centrosymmetric polar structure) RTiO /RVO superlattices to realize quasi-continuous structural distortion modulation. The strong correlations of microscopic structural distortion, magnetic coupling and charge disproportionation accompanying metal-insulator transition (MIT) are clarified. It is found that the effect of lanthanide contraction on the 1/1 and 2/2 RTiO /RVO superlattices can induce ferromagnetic to antiferromagnetic transition within ab VO plane and the MIT occurs within these superlattices. Read More

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http://dx.doi.org/10.1002/cphc.201900049DOI Listing
March 2019
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Laser Spectroscopy and Lifetime Measurements of the S State of Tetracyanoquinodimethane (TCNQ) in a Cold Gas-Phase Free-Jet.

Chemphyschem 2019 Apr 29;20(8):996-1000. Epub 2019 Mar 29.

Department of Chemistry, Graduate School of Science, Hiroshima University, Higashi-Hiroshima, 739-8526, Japan.

The S electronic state of 7,7,8,8-Tetracyanoquinodimethane (TCNQ) has been investigated by laser induced fluorescence (LIF), dispersed fluorescence (DF) spectroscopy, and lifetime measurements under jet-cooled conditions in the gas-phase. The LIF spectrum showed a weak origin band at 412.13 nm (24262 cm ) with prominent progression and combination bands involving vibrations of 327, 1098, and 2430 cm . Read More

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http://dx.doi.org/10.1002/cphc.201900214DOI Listing

A Thermodynamic Model of Auto-regulated Protein Assembly by a Supramolecular Scaffold.

Chemphyschem 2019 Apr 28;20(8):1011-1017. Epub 2019 Mar 28.

School of Chemistry, National University of Ireland Galway, University Road, Galway, Ireland.

Ligand-mediated regulation of protein assembly occurs frequently in different cellular contexts. Auto-regulated assembly, where a ligand acts as its own competitive inhibitor, provides a mechanism for exquisite control of assembly. Unlike simple protein-ligand systems a quantification of the binding thermodynamics is not straightforward. Read More

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http://dx.doi.org/10.1002/cphc.201900153DOI Listing

Interaction of Polymethine Dyes with Detonation Nanodiamonds.

Chemphyschem 2019 Apr 28;20(8):1028-1035. Epub 2019 Mar 28.

Institute of Organic Chemistry, National Academy of Sciences of Ukraine, 5 Murmanska St., 02094, Kyiv, Ukraine.

Among cationic, anionic, and merocyanine polymethine dyes, the binding to detonation nanodiamond (DND) colloid particles in hydrosol occurs only for negatively charged dye species. This, in view of the positive ζ-potential of the DND used in this study, suggests the predominance of electrostatic interactions over other intermolecular forces in such systems. Indeed, after decorating the merocyanine and the cationic dye by one and two negatively charged sulfopropyl groups, respectively, so that the net charge of their colored species becomes negative, the compounds also demonstrate affinity to the DND particles. Read More

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http://dx.doi.org/10.1002/cphc.201900083DOI Listing
April 2019
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Kinetic Enhancement of Direct Hydrogenation of MgB to Mg(BH ) upon Mechanical Milling with THF, MgH , and/or Mg.

Chemphyschem 2019 Mar 7. Epub 2019 Mar 7.

Department of Chemistry, University of Hawaii at Manoa, 2545 McCarthy Mall, Honolulu, HI, 96822-2275, USA.

Modification of magnesium diboride, MgB , by mechanical milling with THF, MgH , and/or Mg results in a lowering of the conditions required for its direct, bulk hydrogenation to magnesium borohydride, Mg(BH ) , by 300 bar and 100 °C. Following mechanical milling with MgH or THF and Mg, MgB can be hydrogenated to Mg(BH ) at 300 °C under 700 bar of H while achieving ∼54-71 % conversion to the borohydride. The discovery of a means of dramatically lowering the conditions required for the hydrogenation of MgB is an important step towards the development of a practical onboard hydrogen storage system based on hydrogen cycling between Mg(BH ) and MgB . Read More

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http://dx.doi.org/10.1002/cphc.201801187DOI Listing
March 2019
3.419 Impact Factor

Wireless Coupling of Conducting Polymer Actuators with Light Emission.

Chemphyschem 2019 Apr 21;20(7):941-945. Epub 2019 Mar 21.

Univ. Bordeaux, ISM UMR CNRS 5255, Bordeaux INP, ENSCBP, 16 avenue Pey Berland, 33607, Pessac, France.

Combining the actuation of conducting polymers with additional functionalities is an interesting fundamental scientific challenge and increases their application potential. Herein we demonstrate the possibility of direct integration of a miniaturized light emitting diode (LED) in a polypyrrole (PPy) matrix in order to achieve simultaneous wireless actuation and light emission. A light emitting diode is used as a part of an electroactive surface on which electrochemical polymerization allows direct incorporation of the electronic device into the polymer. Read More

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http://dx.doi.org/10.1002/cphc.201900116DOI Listing
April 2019
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Cationic Porphyrin-Graphene Oxide Hybrid: Donor-Acceptor Composite for Efficient Photoinduced Electron Transfer.

Chemphyschem 2019 Apr 28;20(8):1054-1066. Epub 2019 Mar 28.

Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, Poznan, 61-614, Poland.

Non-covalent nanohybrids composed of cationic 5,10,15,20-tetra(4-trimethylammoniophenyl)porphyrin tetra(p-toluenesulfonate) (TMAP) and the graphene oxide sheets were prepared under two pH values (6.2 vs. 1. Read More

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http://dx.doi.org/10.1002/cphc.201900040DOI Listing

Controllable Hydrolysis Performance of MgLi Alloys and Their Hydrides.

Chemphyschem 2019 Mar 4. Epub 2019 Mar 4.

School of Materials Science and Engineering, Guangdong Provincial Key Laboratory of Advanced Energy Storage Materials, South China University of Technology, Guangzhou, 510641, People's Republic of China.

Theoretically, the hydrolysis of MgLi and MgH -LiH can produce 9.6 and 17.5 wt. Read More

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http://dx.doi.org/10.1002/cphc.201900058DOI Listing

Cosolvent and Crowding Effects on the Temperature- and Pressure-Dependent Dissociation Process of the α/β-Tubulin Heterodimer.

Chemphyschem 2019 Mar 4. Epub 2019 Mar 4.

Faculty of Chemistry and Chemical Biology, Physical Chemistry-Biophysical Chemistry, TU Dortmund University, Otto-Hahn-Str. 4a, 44227, Dortmund, Germany.

Tubulin is one of the main components of the cytoskeleton of eukaryotic cells. The formation of microtubules depends strongly on environmental and solution conditions, and has been found to be among the most pressure sensitive processes in vivo. We explored the effects of different types of cosolvents, such as trimethylamine-N-oxide (TMAO), sucrose and urea, and crowding agents to mimic cell-like conditions, on the temperature and pressure stability of the building block of microtubules, i. Read More

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http://doi.wiley.com/10.1002/cphc.201900115
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http://dx.doi.org/10.1002/cphc.201900115DOI Listing
March 2019
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Incubation Effect of Pre-Irradiation on Bubble Formation and Ablation in Laser Ablation in Liquids.

Chemphyschem 2019 Apr 5;20(8):1036-1043. Epub 2019 Apr 5.

Karlsruhe Institute of Technology (KIT), Institute for Photon Science and Synchrotron Radiation (IPS), Herrmann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany.

Pulsed laser ablation in liquids (PLAL) is a multi-scale process, which is widely studied either in batch ablation with prolonged target irradiation as well as mechanistic investigations, in a defined (single-shot) process. However, fundamental studies on defined pulse series are rare. We have investigated the effect of a developing rough morphology of the target surface on the PLAL process with nanosecond pulses and, partially, picosecond pulses. Read More

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http://dx.doi.org/10.1002/cphc.201900075DOI Listing

Cluster Formation through Hydrogen Bond Bridges across Chloride Anions in a Hydroxyl-Functionalized Ionic Liquid.

Chemphyschem 2019 Apr 19;20(7):936-940. Epub 2019 Mar 19.

Consiglio Nazionale delle Ricerche Instituto dei Sistemi Complessi (CNR-ISC), University of Rome La Sapienza, Piazzale A. Moro 5, 00185, Roma, Italy.

Several recent studies of hydroxyl-functionalized ionic liquids (ILs) have shown that cation-cation interactions can be dominating these materials at the molecular level when the anion involved is weakly interacting. The hydrogen bonds between the like ions led to the formation of interesting chain-like, ring-like, or distinct dimeric (i. e. Read More

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http://dx.doi.org/10.1002/cphc.201801206DOI Listing
April 2019
1 Read
3.419 Impact Factor

Light-Induced Pulsed EPR Dipolar Spectroscopy on a Paradigmatic Hemeprotein.

Chemphyschem 2019 Apr 21;20(7):931-935. Epub 2019 Mar 21.

Department of Chemical Sciences, University of Padova, Via Marzolo 1, 35131, Padova, Italy.

Light-induced pulsed EPR dipolar spectroscopic methods allow the determination of nanometer distances between paramagnetic sites. Here we employ orthogonal spin labels, a chromophore triplet state and a stable radical, to carry out distance measurements in singly nitroxide-labeled human neuroglobin. We demonstrate that Zn-substitution of neuroglobin, to populate the Zn(II) protoporphyrin IX triplet state, makes it possible to perform light-induced pulsed dipolar experiments on hemeproteins, extending the use of light-induced dipolar spectroscopy to this large class of metalloproteins. Read More

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http://dx.doi.org/10.1002/cphc.201900139DOI Listing
April 2019
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Specific Ion and Concentration Effects in Acetate Solutions with Na , K and Cs.

Authors:
Ran Friedman

Chemphyschem 2019 Apr 28;20(8):1006-1010. Epub 2019 Mar 28.

Department of Chemistry and Biomedical Sciences, Linnaeus University, Kalmar, SE-391 82, Sweden.

How salt ions affect solutes and the water beyond the solvation shell is not well understood. Molecular dynamics simulations of alkali-acetate solutions were analysed here in order to examine if, and how, different cations and solute concentrations affect the water structure and the interactions between water and acetates. The results revealed that water structure is perturbed to more than 1 nm away from the acetates and that this effect is more pronounced in physiological than in molar electrolyte concentrations. Read More

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http://dx.doi.org/10.1002/cphc.201900163DOI Listing
April 2019
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Biomimetic Self-Cleaning Anisotropic Solid Slippery Surface with Excellent Stability and Restoration.

Chemphyschem 2019 Apr 12;20(7):946-952. Epub 2019 Mar 12.

Key Laboratory of New Energy and New Functional Materials Shaanxi Key Laboratory of Chemical Reaction Engineering College of Chemistry & Chemical Engineering, Yan'an University, 580 Shengdi Road, Yan'an, Shaanxi, 716000, P. R. China.

Anisotropic slippery surfaces are widely used in anti-fouling, smart control of liquid movement and directional liquid transportation. However, anisotropic slippery liquid-infused porous surfaces (SLIPS) cannot meet the need of practical applications owing to loss and contamination of liquid lubricants. Inspired by solid epicuticular wax on the surface of land plant leaves, we herein report a type of biomimetic anisotropic solid slippery surface (ASSS) based on paraffin wax-incorporated paper with directional micro-grooves. Read More

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http://dx.doi.org/10.1002/cphc.201900098DOI Listing
April 2019
3 Reads