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The Cα—C internal rotation in α-alkyl substituted carbonyls and thiocarbonyls: CH(CH3)2C(=X)YH (X, Y= O or S) (1991)

Teixeira-Dias, J. J. C. ; Fausto, R. ; de Carvalho, L. A. E. Batista

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 12 (1991), S. 1047-1057

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Details

ISSN: 0192-8651

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: The Cα—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.

Zusätzliches Material: 9 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jcc.540120902

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