Buscar
Mostrando ítems 1-10 de 62
Experimental and theoretical conformational studies on diallyl sulfide
(Elsevier Science, 2019-04-15)
The conformational properties of diallyl sulfide (DAS), CH 2 [dbnd]CH–CH 2 –S–CH 2 –CH[dbnd]CH 2 , were studied with DFT methods. Eleven structures were found as potential energy minima with the B3LYP/6-31G(d,p) approximation. ...
UV-induced photochemistry of matrix-isolated 1-phenyl-4-allyl-tetrazolone
(Royal Society of Chemistry, 2007-12)
The photochemistry and molecular structure of 1-phenyl-4-allyl-tetrazolone (PAT) was studied by FT-IR matrix isolation spectroscopy and DFT(B3LYP)/6-311++G(d,p) calculations. The spectrum of matrix-isolated PAT monomers ...
Matrix isolation studies of carbonyl selenide, OCSe: Evidence of the formation of dimeric species, (OCSe)2
(Elsevier Science, 2014-01)
OCSe isolated in solid Ar or N2 at 10 K was investigated by FTIR spectroscopy. The IR spectra of OCSe diluted in a 1:1000 proportion with the matrix gases were interpreted in terms of monomeric carbonyl selenide in a single ...
Methyl 3-methyl-2H-azirine-2-carboxylate photochemistry studied by matrix-isolation FTIR and DFT calculations
(American Chemical Society, 2006-08)
The aliphatic 2H-azirine, methyl 3-methyl-2H-azirine-2-carboxylate (MMAC), has been synthesized and its monomeric form investigated by IR spectroscopy in an argon matrix, at 10 K, as well as theoretically (DFT/B3LYP/6-31 ...
Conformational cooling and conformation selective aggregation in dimethyl sulfite isolated in solid rare gases
(Elsevier Science, 2006-08)
Dimethyl sulfite has three conformers of low energy, GG, GT and GG0 , which have significant populations in the gas phase at room temperature. According to theoretical predictions, the GT and GG0 conformers are higher in ...
Conformational Flexibility, UV-Induced Decarbonylation and FT-IR Spectra of 1-Phenyl-1,2 Propanedione in Solid Xenon and in the Low Temperature Amorphous Phase
(American Chemical Society, 2005-06)
1-Phenyl-1,2-propanedione has been isolated in low-temperature xenon matrixes and studied by FTIR spectroscopy, supported by DFT(B3LYP)/6-311++G(d,p) calculations. In good agreement with previous electron diffraction data ...
Structure and photochemical behaviour of 3-azido-acrylophenones: a matrix isolation infrared spectroscopy study
(Pergamon-Elsevier Science Ltd, 2011-10)
(Z)-3-Azido-3-methoxycarbonyl-2-chloro-acrylophenone (MACBP) has been synthesized, isolated in low temperature argon and xenon matrices and studied by FTIR spectroscopy, complemented by DFT(B3LYP)/6-311++G(d,p) calculations. ...
Gas-phase and matrix-isolation photochemistry of methyl thioglycolate, CH 3 OC(O)CH 2 SH: Influence of the presence of molecular oxygen in the photochemical mechanisms
(Elsevier Science Sa, 2017-07)
The photochemistry of methyl thioglycolate (MTG), CH3OC(O)CH2SH, in gas phase and in matrix isolation conditions was studied by means of FTIR spectroscopy, and the influence of the presence of molecular oxygen on the ...
Matrix-isolation FTIR, theoretical structural analysis and reactivity of amino-saccharins: N-(1,1-dioxo-1,2-benzisothiazol-3-yl)-N-methyl amine and -N,N-dimethyl amine
(Elsevier Science, 2009-12)
In this work, two novel amino-substituted derivatives of saccharin, N-(1,1-dioxo-1,2-benzisothiazol-3- yl)-N-methyl amine (MBAD) and N-(1,1-dioxo-1,2-benzisothiazol-3-yl)-N,N-dimethyl amine (DMBAD), were synthesized and ...