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The Gas‐Phase Structure of Trifluoromethyl Vinyl Sulfide, CF 3 SC(H)CH 2
Author(s) -
Lieb Max,
Oberhammer Heinz
Publication year - 1997
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19971300122
Subject(s) - chemistry , trifluoromethyl , conformational isomerism , dihedral angle , gas phase , sulfide , ab initio , crystallography , ab initio quantum chemistry methods , electron diffraction , diffraction , molecule , organic chemistry , hydrogen bond , alkyl , optics , physics
The geometric structure of trifluoromethyl vinyl sulfide, CF 3 SC(H)CH 2 , was determined by gas electron diffraction and ab initio calculations (HF/3‐21G * and MP2/6‐31G * ). A single conformer with a dihedral angle ϕ(CC–S–C) = 129(4)° is present. The conformational properties are compared to those of the parent compound, CH 3 SC(H)CH 2 , and of the perfluorinated species CF 3 SC(F)CF 2 .
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