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Conformers, infrared spectrum, UV-induced photochemistry, and near-IR-induced generation of two rare conformers of matrix-isolated phenylglycine
(American Institute of Physics, 2014-10)
The conformational space of α-phenylglycine (PG) have been investigated theoretically at both the DFT/B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) levels of approximation. Seventeen different minima were found on the investigated ...
Conformational and structural analysis of 2-allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide as probed by matrix-isolation spectroscopy and quantum chemical calculations
(Elsevier Science, 2009-02)
2-Allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (ABIOD) has been studied by matrix-isolation infrared spectroscopy and quantum chemical calculations. A conformational search on the B3LYP/6-311++G(3df,3pd) potential energy ...
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 ...
Perfectness of clustered graphs
(Elsevier Science, 2013-11)
Given a clustered graph (G,V), that is, a graph G=(V,E) together with a partition V of its vertex set, the selective coloring problem consists in choosing one vertex per cluster such that the chromatic number of the subgraph ...
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. ...
Matrix Isolation Study of the Conformations and Photochemistry of S‑Ethyl Fluorothioformate, FC(O)SCH2CH3
(American Chemical Society, 2014-11-03)
The IR spectra of S-ethyl fluorothioformate, FC(O)SCH2CH3, were recorded in the vapor phase and compared with the Raman spectrum in the liquid state. Additional IR spectra of the compound isolated in argon and nitrogen ...
Behaviour of fibroblastic cells cultured in collagen 1 using the sandwich technique
(Faculty PressCambridgeInglaterra, 2001)
A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear molecules
(Elsevier Science, 2001-08-27)
Matrix representation has been developed for two successive rotations (α, β) in order to calculate easily the atomic coordinates (as well as non-bonded distances) from the initial molecular geometry and the dihedral angles ...