34,345 results match your criteria absorption spectra

Kinetic and mechanism investigation on the gamma irradiation.

Environ Technol 2021 Jun 15:1-16. Epub 2021 Jun 15.

Research Laboratory on Energy and Matter for Nuclear Science Development (LR16CNSTN02), National Center for Nuclear Science and Technologies, Sidi Thabet Technopark 2020, Tunis, Tunisia.

An efficient gamma radiolytic decomposition of one of the extensively used herbicide in the world quizalofo-p-ethyl (QPE) was explored under different experimental conditions. Aqueous solutions of QPE were irradiated by gamma rays emitted by a Cobalt 60 source. QPE aqueous solutions were irradiated at doses of 0. Read More

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End-Group Modifications with Bromine and Methyl in Nonfullerene Acceptors: The Effect of Isomerism.

ACS Appl Mater Interfaces 2021 Jun 15. Epub 2021 Jun 15.

Shenzhen Grubbs Institute and Department of Chemistry, Southern University of Science and Technology, Shenzhen 518055, China.

The development of isomeric molecules has been widely exploited in molecular structures associated with organic solar cells (OSC) and is an effective pathway to finely tune the photoelectric properties and device performance. The molecular properties of nonfullerene acceptors and the morphology of blend films can be effectively controlled by manipulating isomeric substituent positions on benzene-fused end-capping groups (EG) in acceptors. Here, three isomeric EGs were designed and synthesized which simultaneously possess an electron-withdrawing bromine and an electron-donating methyl substituent. Read More

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Nonadiabatic Molecular Dynamics Study of the Relaxation Pathways of Photoexcited Cyclooctatetraene.

J Phys Chem Lett 2021 Jun 15:5716-5722. Epub 2021 Jun 15.

Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos 87545, New Mexico, United States.

In the current study, we present nonadiabatic (NAMD) and adiabatic molecular dynamics simulations of the transition-state dynamics of photoexcited cyclooctatetraene (COT). The equilibrium-state structure and absorption spectra are analyzed using the semiempirical Austin Model 1 potential. The NAMD simulations are obtained by a surface-hopping algorithm. Read More

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Enhanced Efficiency of Dye Sensitized Solar Cell Using Eu doped TiO2-ZrO2 Nanocomposite.

Recent Pat Nanotechnol 2021 Jun 14. Epub 2021 Jun 14.

Applied Physics Department, Faculty of Technology & Engineering, The M. S. University of Baroda, Vadodara, India.

Hydrothermal method was used to prepare TiO-ZrO and Eu doped TiO-ZrO nanocomposites for dye sensitized solar cell application. X ray diffraction was used to study the structural properties of prepared samples. Anatase, Rutile phases of TiO2 and Monoclinic and tetragonal phases of ZrO have been detected from XRD in prepared samples. Read More

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Mechanisms of IR amplification in radical cation polarons.

Chem Sci 2020 Jan 22;11(8):2112-2120. Epub 2020 Jan 22.

Department of Chemistry, University of Oxford, Chemistry Research Laboratory Oxford OX1 3TA UK

Break down of the Born-Oppenheimer approximation is caused by mixing of electronic and vibrational transitions in the radical cations of some conjugated polymers, resulting in unusually intense vibrational bands known as infrared active vibrations (IRAVs). Here, we investigate the mechanism of this amplification, and show that it provides insights into intramolecular charge migration. Spectroelectrochemical time-resolved infrared (TRIR) and two-dimensional infrared (2D-IR) spectroscopies were used to investigate the radical cations of two butadiyne-linked conjugated porphyrin oligomers, a linear dimer and a cyclic hexamer. Read More

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January 2020

Effects of ring-strain on the ultrafast photochemistry of cyclic ketones.

Chem Sci 2020 Jan 13;11(7):1991-2000. Epub 2020 Jan 13.

School of Chemistry, University of Bristol, Cantock's Close Bristol BS8 1TS UK

Ring-strain in cyclic organic molecules is well-known to influence their chemical reactivity. Here, we examine the consequence of ring-strain for competing photochemical pathways that occur on picosecond timescales. The significance of Norrish Type-I photochemistry is explored for three cyclic ketones in cyclohexane solutions at ultraviolet (UV) excitation wavelengths from 255-312 nm, corresponding to an π* ← excitation to the lowest excited singlet state (S). Read More

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January 2020

Isolation of singlet carbene derived 2-phospha-1,3-butadienes and their sequential one-electron oxidation to radical cations and dications.

Chem Sci 2020 Jan 6;11(7):1975-1984. Epub 2020 Jan 6.

Molecular Inorganic Chemistry and Catalysis, Inorganic and Structural Chemistry, Center for Molecular Materials, Faculty of Chemistry, Universität Bielefeld Universitätsstrasse 25 Bielefeld D-33615 Germany

A synthetic strategy for the 2-phospha-1,3-butadiene derivatives [{(IPr)C(Ph)}P(cAAC)] () and [{(IPr)C(Ph)}P(cAAC)] () (IPr = C{(NDipp)CH}, Dipp = 2,6-iPrCH; cAAC = C{(NDipp)CMeCHCMe}; cAAC = C{(NDipp)CMeCHC(Cy)}, Cy = cyclohexyl) containing a C[double bond, length as m-dash]C-P[double bond, length as m-dash]C framework has been established. Compounds and have a remarkably small HOMO-LUMO energy gap (: 5.09; : 5. Read More

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January 2020

Synthesis of 8,12-Dibromocorrole and Its Transformation to Antiaromatic 8,10-Fused Iminoisocorrole with a Polarized Resonance Contribution.

Chem Asian J 2021 Jun 14. Epub 2021 Jun 14.

Kyoto University, Chemistry, Kitashirakawa Oiwake-cho, Sakyo-ku, 606-8502, Kyoto, JAPAN.

8,12-Dibromo-5,15-bis(pentafluorophenyl)corrole and its Ag(III) complex were prepared via intramolecular oxidative coupling of a 8,12-dibromobilane precursor. The Ag(III) complex was allowed for further transformation via Suzuki coupling reaction. Thus, 2-aminophenyl group was coupled at one of the β -positions, and subsequent demetalation followed by oxidation with MnO 2 afforded 8,10-fused iminoisocorrole in good yields. Read More

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Dynamics of photodissociation of nitric oxide from -nitrosylated cysteine and -acetylated cysteine derivatives in water.

Phys Chem Chem Phys 2021 Jun 14. Epub 2021 Jun 14.

Department of Chemistry and Chemistry Institute for Functional Materials, Pusan National University, Busan 46241, Korea.

Cysteine and N-acetylated cysteine derivatives are ubiquitous in biological systems; they have thiol groups that bind NO to form S-nitrosothiols (RSNOs) such as S-nitrosocysteine (CySNO), S-nitroso-N-acetylcysteine (NacSNO), and S-nitroso-N-acetylpenicillamine (NapSNO). Although they have been utilised as thermally or catalytically decomposing NO donors, their photochemical applications are yet to be fully explored owing to the lack of photodissociation dynamics. To this end, the photoexcitation dynamics of these RSNOs in water at 330 nm were investigated using femtosecond time-resolved infrared (TRIR) spectroscopy over a broad time range encompassing the entire reaction, which includes the primary reaction, secondary reactions of the reaction intermediates, and product formation. Read More

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Visual Recognition and Detection of Clindamycin by [email protected] Core-Shell Nanoparticles.

ACS Omega 2021 Jun 26;6(22):14260-14267. Epub 2021 May 26.

Department of Pharmacy, The First Affiliated Hospital of Zhengzhou University, Zhengzhou 450052, China.

The work described a new colorimetric sensor for the quantitative detection of clindamycin based on [email protected] core-shell nanoparticles ([email protected] NPs). The obtained [email protected] NPs were characterized by transmission electron microscopy (TEM) and ultraviolet and visible spectrophotometry (UV-vis). When [email protected] NPs were added to a clindamycin solution, it can be observed that the color immediately changed from bright yellow to gray-blue and the absorption spectrum also changed, realizing the visual detection of clindamycin. Read More

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Ag-Modified ZnO Nanorod Array Fabricated on Polyester Fabric and Its Enhanced Visible-Light Photocatalytic Performance by a Built-in Electric Field and Plasmonic Effect.

ACS Omega 2021 Jun 26;6(22):14078-14089. Epub 2021 May 26.

Department of Physics and Electronic Information Engineering, Minjiang University, Fuzhou 350108, P. R. China.

ZnO nanorod arrays (NRAs) were fabricated on polyester fabrics (PFs) by a two-step method and modified with Ag by magnetron sputtering. The photogenerated charge transport properties of the Ag/ZnO nanorod heterojunctions were studied by a self-made Kelvin probe system and a surface photovoltage (SPV) test system. The measured work functions (WFs) of the deposited Ag and ZnO nanorod are 4. Read More

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Simultaneously achieving high capacity storage and multilevel anti-counterfeiting using electrochromic and electrofluorochromic dual-functional AIE polymers.

Chem Sci 2021 Apr 12;12(20):7058-7065. Epub 2021 Apr 12.

State Key Laboratory of Luminescent Materials and Devices, Guangdong Provincial Key Laboratory of Luminescence from Molecular Aggregates, AIE Institute, Center for Aggregation-Induced Emission, South China University of Technology Guangzhou 510640 China

With the advent of the big data era, information storage and security are becoming increasingly important. However, high capacity information storage and multilevel anti-counterfeiting are typically difficult to achieve simultaneously. To address this challenge, herein, two electrochromic and electrofluorochromic dual-functional polymers with aggregation-induced emission (AIE) characteristics were rationally designed and facilely prepared. Read More

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Direct observation of -benzyne formation in photochemical hexadehydro-Diels-Alder (-HDDA) reactions.

Chem Sci 2020 Aug 14;11(34):9198-9208. Epub 2020 Aug 14.

Institut für Physikalische und Theoretische Chemie, Universität Würzburg Am Hubland 97074 Würzburg Germany

Reactive -benzyne derivatives are believed to be the initial products of liquid-phase [4 + 2]-cycloadditions between a 1,3-diyne and an alkyne what is known as a hexadehydro-Diels-Alder (HDDA) reaction. The UV/VIS spectroscopic observation of -benzyne derivatives and their photochemical dynamics in solution, however, have not been reported previously. Herein, we report direct UV/VIS spectroscopic evidence for the existence of an -benzyne in solution, and establish the dynamics of its formation in a photoinduced reaction. Read More

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Understanding the factors controlling the photo-oxidation of natural DNA by enantiomerically pure intercalating ruthenium polypyridyl complexes through TA/TRIR studies with polydeoxynucleotides and mixed sequence oligodeoxynucleotides.

Chem Sci 2020 Aug 6;11(32):8600-8609. Epub 2020 Aug 6.

School of Chemistry, Trinity College Dublin, The University of Dublin Dublin 2 Ireland

Ruthenium polypyridyl complexes which can sensitise the photo-oxidation of nucleic acids and other biological molecules show potential for photo-therapeutic applications. In this article a combination of transient visible absorption (TrA) and time-resolved infra-red (TRIR) spectroscopy are used to compare the photo-oxidation of guanine by the enantiomers of [Ru(TAP)(dppz)] in both polymeric {poly(dG-dC), poly(dA-dT) and natural DNA} and small mixed-sequence duplex-forming oligodeoxynucleotides. The products of electron transfer are readily monitored by the appearance of a characteristic TRIR band centred at 1700 cm for the guanine radical cation and a band centered at 515 nm in the TrA for the reduced ruthenium complex. Read More

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Conversion between triplet pair states is controlled by molecular coupling in pentadithiophene thin films.

Chem Sci 2020 Jun 22;11(27):7226-7238. Epub 2020 Jun 22.

National Renewable Energy Laboratory 15013 Denver West Parkway Golden Colorado 80401 USA

In singlet fission (SF) the initially formed correlated triplet pair state, (TT), may evolve toward independent triplet excitons or higher spin states of the (TT) species. The latter result is often considered undesirable from a light harvesting perspective but may be attractive for quantum information sciences (QIS) applications, as the final exciton pair can be spin-entangled and magnetically active with relatively long room temperature decoherence times. In this study we use ultrafast transient absorption (TA) and time-resolved electron paramagnetic resonance (TR-EPR) spectroscopy to monitor SF and triplet pair evolution in a series of alkyl silyl-functionalized pentadithiophene (PDT) thin films designed with systematically varying pairwise and long-range molecular interactions between PDT chromophores. Read More

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Structure of copper sites in zeolites examined by Fourier and wavelet transform analysis of EXAFS.

Chem Sci 2020 May 1;11(20):5299-5312. Epub 2020 May 1.

Laboratory for Catalysis and Sustainable Chemistry, Paul Scherrer Institut 5232 Villigen PSI Switzerland +41563103518.

Copper-exchanged zeolites are a class of redox-active materials that find application in the selective catalytic reduction of exhaust gases of diesel vehicles and, more recently, the selective oxidation of methane to methanol. However, the structure of the active copper-oxo species present in zeolites under oxidative environments is still a subject of debate. Herein, we make a comprehensive study of copper species in copper-exchanged zeolites with MOR, MFI, BEA, and FAU frameworks and for different Si/Al ratios and copper loadings using X-ray absorption spectroscopy. Read More

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UV/Vis photochemistry database: Structure, content and applications.

J Quant Spectrosc Radiat Transf 2020 Sep;253

Chemistry Department, University of Oxford, South Parks Road, Oxford, OX1 3QR, United Kingdom.

The "science-softCon UV/Vis Photochemistry Database" (www.photochemistry.org) is a large and comprehensive collection of EUV-VUV-UV-Vis-NIR spectral data and other photochemical information assembled from published peer-reviewed papers. Read More

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September 2020

Short Iterative Lanczos Integration in Time-Dependent Equation-of-Motion Coupled-Cluster Theory.

J Phys Chem A 2021 Jun 14. Epub 2021 Jun 14.

Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, United States.

A time-dependent (TD) formulation of equation-of-motion coupled-cluster (EOM-CC) theory can provide excited-state information over an arbitrarily wide energy window with a reduced memory footprint relative to conventional, frequency-domain EOM-CC theory. However, the floating-point costs of the time-integration required by TD-EOM-CC are generally far larger than those of the frequency-domain form of the approach. This work considers the potential of the short iterative Lanczos (SIL) integration scheme [, , 5870-5876] to reduce the floating-point costs of TD-EOM-CC simulations. Read More

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Carbon-Defect-Driven Boron Carbide for Dual-Modal NIR-II/Photoacoustic Imaging and Photothermal Therapy.

ACS Biomater Sci Eng 2021 Jun 13. Epub 2021 Jun 13.

State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, 100029 Beijing, P. R. China.

Recently, tremendous attention has been evoked in the discovery of defect-engineered nanomaterials for near-infrared second window (NIR-II)-driven cancer therapy. Herein, we have constructed a novel type of carbon defects enriched in boron carbide nanomaterial (denoted as [email protected]) through reacting BC and glucose by a hydrothermal method. The carbon defect concentration in [email protected] has been significantly increased after coating with glucose; thus, [email protected] exhibited a distinct photothermal response under the NIR-II window and the efficiency of photothermal conversion is determined to reach 45. Read More

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Influences of the hydrophilic components of two anthropogenic dissolved organic nitrogen groups on phytoplankton growth in Jiaozhou Bay, China.

Mar Pollut Bull 2021 Jun 10;169:112551. Epub 2021 Jun 10.

Frontiers Science Center for Deep Ocean Multispheres and Earth System, and Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, Ocean University of China, Qingdao 266100, China; Laboratory for Marine Ecology and Environmental Science, Qingdao National Laboratory for Marine Science and Technology, Qingdao 266237, China. Electronic address:

Increasing human activities have caused the accumulation of dissolved organic nitrogen (DON) in the ocean, which can alter dominant coastal phytoplankton species. However, insights into DON's effects on marine phytoplankton growth are insufficient compared with those of dissolved inorganic nitrogen (DIN), especially regarding the role of specific DON components. Therefore, in this study, the effects of the hydrophilic (Hic) and low molecular weight (LMW) components of two anthropogenic DON sources on the growth and bioavailable nitrogen uptake of phytoplankton were studied using in situ cultural experiments conducted in Jiaozhou Bay, China. Read More

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Two-dimensional SiMI(M = Ge, Sn) monolayers as visible-light-driven photocatalyst of hydrogen production.

Spectrochim Acta A Mol Biomol Spectrosc 2021 May 25;261:120013. Epub 2021 May 25.

School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, People's Republic of China.

Two-dimensional (2D) materials of SiMI(M = Ge, Sn) monolayers are identified as promising visible-light-driven photocatalyst for hydrogen evolution reaction by DFT calculations. The dynamical and thermal stabilities of the two monolayers are confirmed by the phonon dispersion calculations and ab initiomolecular dynamics (AIMD) simulations, respectively.The results show that the two 2D materials have indirect bandgaps of 2. Read More

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Miniaturized TOC analyzer using dielectric barrier discharge for catalytic oxidation vapor generation and point discharge optical emission spectrometry.

Anal Chim Acta 2021 Aug 24;1172:338683. Epub 2021 May 24.

Analytical & Testing Center, Sichuan University, Chengdu, Sichuan, 610064, China. Electronic address:

Total organic carbon (TOC) is an important parameter describing organic pollution degree of waters. Due to the increasing need of field analysis and drawbacks of conventional TOC analytical instruments, miniaturized TOC analyzers are still demanding. In this work, a dielectric barrier discharge (DBD) microplasma was utilized for catalytic oxidation vapor generation (COVG) of organic compounds into CO, and a point discharge (PD) microplasma was employed to excite the carbon atomic emission spectra for quantification. Read More

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Database of ab initio L-edge X-ray absorption near edge structure.

Sci Data 2021 06 11;8(1):153. Epub 2021 Jun 11.

Department of Nanoengineering, University of California San Diego, La Jolla, CA, 92093, USA.

The L-edge X-ray Absorption Near Edge Structure (XANES) is widely used in the characterization of transition metal compounds. Here, we report the development of a database of computed L-edge XANES using the multiple scattering theory-based FEFF9 code. The initial release of the database contains more than 140,000 L-edge spectra for more than 22,000 structures generated using a high-throughput computational workflow. Read More

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Circular dichroism enhancement and dynamically adjustment in planar metal chiral split rings with graphene sheets arrays.

Nanotechnology 2021 Jun 11. Epub 2021 Jun 11.

Xi'an University of Posts and Telecommunications, Xi'an University of Posts and Telecommunications, No. 618, West Chang'an Avenue, Xi'an, Shaanxi, 710121, CHINA.

Chiral plasmonic nanostructures have become a promising platform for polarization converters and molecular analysis. However, the circular dichroism (CD) of planar chiral plasmonic nanostructures is always weak and difficult for dynamic adjustment. In this work, graphene sheets (GSs) are introduced in planar metal chiral split rings (MCSRs) to enhance and dynamically adjust their CD effect. Read More

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Dressing of Cu Atom over Nickel Cluster Stimulating the Poisoning-Free CO Oxidation: An Ab Initio Study.

J Phys Chem A 2021 Jun 11. Epub 2021 Jun 11.

Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara 390002, Gujarat, India.

In this work using first-principles calculations based on spin-polarized density functional theory (DFT), the role of the Cu atom in degrading the poisoning of carbon monoxide (CO) over NiCu clusters is unveiled. The search has been initiated with the examination of structural, magnetic, and electronic properties of Ni and NiCu clusters (1 ≤ ≤ 12). X-ray absorption near-edge structure (XANES) spectra of Ni K-edge are computed to extract the information on the oxidation states and coordination environment of metal sites of the clusters. Read More

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Monolayered H-Si-P semiconductors: structural stability, electronic structure, optical properties, and prospects for photocatalytic water splitting.

Phys Chem Chem Phys 2021 Jun 11. Epub 2021 Jun 11.

College of Physical Science and Technology, Sichuan University, Chengdu, 610065, China.

Group IV and V monolayers are promising state-of-the-art two-dimensional (2D) materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and thermoelectric properties. Furthermore, recent studies revealed the stability of free-standing 2D monolayers by hydrogenation. Inspired by this, we systematically predicted and investigated the structure and properties of various hydrogen-saturated silicon phosphide (H-Si-P) monolayers based on first-principles calculations. Read More

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Excited-State Switching in Rhenium(I) Bipyridyl Complexes with Donor-Donor and Donor-Acceptor Substituents.

J Am Chem Soc 2021 Jun 11. Epub 2021 Jun 11.

Department of Chemistry, University of Otago, Dunedin 9016, New Zealand.

The optical properties of two Re(CO)(bpy)Cl complexes in which the bpy is substituted with two donor (triphenylamine, TPA, ReTPA) as well as both donor (TPA) and acceptor (benzothiadiazole, BTD, ReTPA-BTD) groups are presented. For ReTPA the absorption spectra show intense intraligand charge-transfer (ILCT) bands at 460 nm with small solvatochromic behavior; for ReTPA-BTD the ILCT transitions are weaker. These transitions are assigned as TPA → bpy transitions as supported by resonance Raman data and TDDFT calculations. Read More

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Humins with Efficient Electromagnetic Wave Absorption: a By-Product of Furfural Conversion  to Isopropyl Levulinate via a Tandem Catalytic Reaction in One-Pot.

Chemistry 2021 Jun 10. Epub 2021 Jun 10.

Jilin University, College of Chemistry, CHINA.

Both one-pot catalytic conversion of furfural (FAL) to isopropyl levulinate (PL) and carbonization of by-product (humins) for electromagnetic wave absorption are discussed, which provides inspiration that humins can be applied to electromagnetic wave absorption. In the former, phosphotungstic acid (PW) is employed as a homogeneous catalyst to convert FAL to PL via a tandem reaction in one pot, with the formation of a vast amount of humins. With FAL and various intermediates as substrates, it was found that humins was a polymerization product of FAL, furfuryl alcohol (FOL) and furfuryl ester (FE) with furan rings. Read More

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Application of Alanine Scanning to Determination of Amino Acids Essential for Peptide Adsorption at the Solid/Solution Interface and Binding to the Receptor: Surface-Enhanced Raman/Infrared Spectroscopy versus Bioactivity Assays.

J Med Chem 2021 Jun 10. Epub 2021 Jun 10.

Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.

The article describes the application of the alanine-scanning technique used in combination with Raman, surface-enhanced Raman, attenuated total reflection Fourier transform infrared, and surface-enhanced infrared absorption (SEIRA) spectroscopies, which allowed defining the role of individual amino acid residues in the -terminal 6-14 fragment of the bombesin chain (BN) on the path of its adsorption on the surface of Ag (AgNPs) and Au nanoparticles (AuNPs). A reliable analysis of the SEIRA spectra of these peptides was possible, thanks to a curve fitting of these spectra. By combining alanine-scanning with biological activity studies using cell lines overexpressing bombesin receptors and the intracellular inositol monophosphate assay, it was possible to determine which peptide side chains play a significant role in binding a peptide to membrane-bound G protein-coupled receptors (GPCRs). Read More

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Pyrene-Based AIEE Active Nanoprobe for Zn and Tyrosine Detection Demonstrated by DFT, Bioimaging, and Organic Thin-Film Transistor.

ACS Appl Mater Interfaces 2021 Jun 10. Epub 2021 Jun 10.

Department of Applied Chemistry, National Yang Ming Chiao Tung University (formerly National Chiao Tung University), Hsinchu 300, Taiwan.

The development of aggregation-induced emission enhancement (AIEE) active nanoprobes without any synthetic complication for solution-state and organic thin-film transistor (OTFT)-based sensory applications is still a challenging task. In this study, the novel pyrene-incorporated Schiff base (5-phenyl-4-((pyren-1-ylmethylene)amino)-4-1,2,4-triazole-3-thiol; ) with an AIEE property was synthesized via a one-pot reaction and was reported for detecting Zn and tyrosine in the solution state and OTFT. In the AIEE studies of (in CHCN) at various water fractions (: 0-97. Read More

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