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The C α C internal rotation in α‐alkyl substituted carbonyls and thiocarbonyls: CH(CH 3 ) 2 C( X ) Y H ( X , Y O or S)
Author(s) -
TeixeiraDias J. J. C.,
Fausto R.,
de Carvalho L. A. E. Batista
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540120902
Subject(s) - intramolecular force , chemistry , alkyl , ab initio , sulfur , molecule , crystallography , internal rotation , molecular geometry , computational chemistry , oxygen atom , ab initio quantum chemistry methods , stereochemistry , organic chemistry , mechanical engineering , engineering
The C α C internal rotation in 2‐methylpropionic, 2‐methylthiopropionic (thiol and thion forms) and 2‐methyldithiopropionic acids was studied by the ab initio SCF‐MO method using 3‐21G and 3‐21G + d (0.65S) basis sets. Energies and structures of several conformations of these molecules, determined by gradient geometry refinement, are reported and used to assess the effects of oxygen‐by‐sulphur substitution on molecular properties. The nature and relative importance of intramolecular interactions involving both the α‐methyl substituents and the C( X ) Y ( X , Y O or S) fragment are also discussed.