Yazar "Fausto, Rui" için listeleme
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Crystal Structure, Matrix-Isolation FTIR, and UV-Induced Conformational Isomerization of 3-Quinolinecarboxaldehyde
Kuş, Nihal; Henriques, Marta Sofia; Paixao, Jose Antonio; Lapinski, Leszek; Fausto, Rui (American Chemical Society, 2014)The crystal structure of 3-quinolinecarboxaldehyde (3QC) has been solved, and the compound has been shown to crystallize in the space group P2(1)/c (monoclinic) with a = 6.306(4), b = 18.551(11), c = 6.999(4) angstrom, ... -
Effects of the matrix and intramolecular interactions on the stability of the higher-energy conformers of 2-fluorobenzoic acid
Kuş, Nihal; Fausto, Rui (Amer Inst Physics, 2017)DFT(B3LYP)/6-311++ G(d, p) calculations on 2-fluorobenzoic acid (2FBA) showthat the molecule has four conformers: two lowenergy conformers (forms I and II) with the carboxylic acid group assuming the cis configuration (O ... -
Experimental Evidence of Long-Range Intramolecular Vibrational Energy Redistribution through Eight Covalent Bonds: NIR Irradiation Induced Conformational Transformation of E-Glutaconic Acid
Kovacs, Benjamin; Kuş, Nihal; Tarczay, Gyorgy; Fausto, Rui (American Chemical Society, 2017)Long-range intramolecular-vibrational energy redistribution (IVR) driven conformational changes were investigated in a matrix-isolated open-chain, asymmetrical dicarboxylic acid, E-glutaconic acid. Although the analysis ... -
First observation of methane photochemical generation from an N,N-dimethylamino-substituted arene: the case of 4-(N,N-dimethylamino)benzaldehyde (DMABA)
Kuş, Nihal; Sharma, Archna; Fausto, Rui (Pergamon-Elsevier Science LTD, 2016)The first observation of methane photochemical production from an N,N-dimethylamino-substituted arene (DMABA: 4-(N,N-dimethylamino)benzaldehyde) is described. UV irradiation (lambda>298 nm) of DMABA isolated in a solid low ... -
FTIR investigation of the O-H center dot center dot center dot Xe interaction in simple carboxylic acids in solid xenon
Ildız, Gülce Ogruc; Nunes, Claudio M.; Kuş, Nihal; Fausto, Rui (Amer Inst Physics, 2012)The O-H stretching region of the infrared spectra of a series of carboxylic acids in Xe matrices was investigated as a function of temperature. Upon increasing the temperature, the vO-H band site-components undergo reversible ... -
FTIR spectroscopic and theoretical study of the photochemistry of matrix-isolated coumarin
Kuş, Nihal; Breda, Susana; Reva, Igor; Tasal, Erol; Öğretir, Cemil; Fausto, Rui (Wiley, 2007)The infrared spectrum of monomeric unsubstituted coumarin (C9H6O2; 2H-1-benzopyran-2-one), isolated in solid argon at 10 K is presented and assigned. The UV-induced (lambda > 200 nm) unimolecular photochemistry of the ... -
In situ direct photoproduction of ketenes from substituted coumarins isolated in solid argon: The case of N-(2-oxo-2H-chromen-3-yl)acetamide
Kuş, Nihal; Breda, Susana; Fausto, Rui (Elsevier Science BV, 2009)In this study, the infrared spectrum of N-(2-oxo-2H-chromen-3-yl)acetamide (3-acetamidocoumarin; 3AC) isolated in solid argon, at 10 K, was obtained and assigned. In consonance with the relative energies of the three ... -
In situ photoproduction of dichlorodibenzo-p-dioxin from non-ionic triclosan isolated in solid argon
Kuş, Nihal; Reva, Igor; Bayarı, Sevgi; Fausto, Rui (Elsevier Science BV, 2012)The infrared spectrum of triclosan [or 5-chloro-2-(2,4-dichlorophenoxy)phenol] isolated in a low temperature (similar to 15 K) argon matrix has been recorded and assigned with help of DFT claculations undertaken with the ... -
Infrared Spectrum and UV-Induced Photochemistry of Matrix-Isolated 5-Hydroxyquinoline
Kuş, Nihal; Sagdinc, Seda; Fausto, Rui (American Chemical Society, 2015)The Mixture, infrared spectrum, arid.photo-chemistry of 5-hydroxyquitoline (5HQ) were studied by matrix isolation infrared spectroscopy, complemented by theoretical calculations performed, at the DFT(B3LYP)/6-311++G(d,p) ... -
Low temperature FTIR, Raman, NMR spectroscopic and theoretical study of hydroxyethylammonium picrate
Sudharsana, N.; Sharma, A.; Kuş, Nihal; Fausto, Rui; Luisa Ramos, M.; Krishnakumar, V.; Nagalakshmi, R. (Elsevier Science BV, 2016)A combined experimental (infrared, Raman and NMR) and theoretical quantum chemical study is performed on the charge-transfer complex hydroxyethylammonium picrate (HEAP). The infrared (IR) spectra for HEAP were recorded at ... -
Matrix isolation infrared spectroscopic study of 4-Pyridinecarboxaldehyde and of its UV-induced photochemistry
Cluyts, Liesel; Sharma, Archna; Kuş, Nihal; Schoone, Kristien; Fausto, Rui (Pergamon-Elsevier Science LTD, 2017)The structure, infrared spectrum, barrier to internal rotation, and photochemistry of 4-pyridinecarboxaldehyde (4PCA) were studied by low-temperature (10 K) matrix isolation infrared spectroscopy and quantum chemical ... -
Methylparaben Isolated in Solid Argon: Structural Characterization and UV-Induced Conversion into Methylparaben Radical and Isomeric Ketenes
Kuş, Nihal; Bayarı, Sevgi Haman; Fausto, Rui (American Chemical Society, 2013)Methylparaben (methyl p-hydroxybenzoic acid; MP) is a widely used antimicrobial preservative, being the most frequently used antimicrobial preservative in cosmetics. The generalized use of MP has become controversial, with ... -
Molecular spectroscopy and molecular structure - Selected communications presented at the 1st International Turkish Congress on Molecular Spectroscopy (TURCMOS 2013) Preface
Durig, James R.; Fausto, Rui; Ünsalan, Ozan; Bayarı, Sevgi; Kuş, Nihal; Ildız, Gülce O. (Pergamon-Elsevier Science LTD, 2016)… -
Near-infrared and ultraviolet induced isomerization of crotonic acid in N-2 and Xe cryomatrices: First observation of two high-energy trans C-O conformers and mechanistic insights
Kuş, Nihal; Fausto, Rui (Amer Inst Physics, 2014)E-crotonic acid was isolated in cryogenic solid N-2 and xenon matrices, and subjected to Laser ultraviolet (UV) and near-infrared (NIR) irradiations. In the deposited matrices, the two low-energy cis C-O E-cc and E-ct ... -
Photochemistry of six- and five-membered-ring alpha,beta-unsaturated lactones in cryogenic matrices
Fausto, Rui; Breda, Susana; Kuş, Nihal (Wiley, 2008)The photochemistry of representative six and five-membered alpha,beta-unsaturated lactones [alpha-pyrone and some of its derivatives, including coumarin and 3-acetamidocoumarin, 2(SH)-furanone] isolated in cryogenic inert ... -
Photoisomerization and Photochemistry of Matrix-Isolated 3-Furaldehyde
Kuş, Nihal; Reva, Igor; Fausto, Rui (American Chemical Society, 2010)3-Furaldehyde (3FA) was isolated in an argon matrix at 12 K and studied using FTIR spectroscopy and quantum chemistry The molecule has two conformers with trans and cis orientation of the O=C-C=C dihedral angle At the ... -
Photorotamerization of matrix-isolated acrylic acid revisited
Kuş, Nihal; Ai, Yue-Jie; Fang, Wei-Hai; Fausto, Rui (Amer Inst Physics, 2011)In this study, the conformational preferences and photochemistry of acrylic acid (AA, CH(2)=CHCOOH) monomer isolated in cryogenic argon and krypton matrices were interpreted, based on results of quantum chemical calculations. ... -
Structure and Photochemistry of N-Salicylidene-p-carboxyaniline Isolated in Solid Argon
Avadanei, Mihaela; Kuş, Nihal; Cozan, Vasile; Fausto, Rui (American Chemical Society, 2015)Infrared matrix isolation spectroscopy and DFT/B3LYP/6-311++G(d,p) calculations have been used to characterize the conformational space of the enol-imine and keto-amine tautomers of N-salicylidene-p-carboxyaniline (SCA) ... -
Thermal and Photoinduced Control of Relative Populations of 4-Methoxybenzaldehyde (p-Anisaldehyde) Conformers
Kuş, Nihal; Sharma, Archna; Reva, Igor; Lapinski, Leszek; Fausto, Rui (American Chemical Society, 2010)Two almost isoenergetic conformers of 4-methoxybenzaldehyde (p-anisaldehyde), O-trans and O-cis, are nearly equally populated in gas phase at room temperature. The existence of these two conformers of similar energy makes ... -
Thermal decomposition of allantoin as probed by matrix isolation FTIR spectroscopy
Kuş, Nihal; Bayarı, Sevgi Haman; Fausto, Rui (Pergamon-Elsevier Science LTD, 2009)The optimized geometries, energies of the possible conformers of allantoin (2,5-dioxo-4-imidazolidinyl urea, the diureide of glyoxylic acid) as well as the barriers for conformational interconversion have been calculated ...
