✦ LIBER ✦

Conformational analysis of carbonyl and thiocarbonyl ethyl esters: The HC(X) (X, Y = O or S) internal rotation

✍ Scribed by R. Fausto; L.A.E. Batista De Carvalho; J.J.C. Teixeira-Dias

Publisher: John Wiley and Sons
Year: 1992
Tongue: English
Weight: 981 KB
Volume: 13
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540130703

No coin nor oath required. For personal study only.

✦ Synopsis

The YPCH2CH3 internal rotation in the HC(=X)YCH2CH3 ( X , Y = 0 or S) series of molecules was studied by the ab initio SCF-MO method using 3-21G and 3-21G + d ( r = 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 -CH2CH3 and the HC(=X)Y ( X , Y = 0 or S) fragments are also discussed.

📜 SIMILAR VOLUMES

The CαC internal rotation in α-alkyl sub

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

✍ J. J. C. Teixeira-Dias; R. Fausto; L. A. E. Batista de Carvalho 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 946 KB

The C, -C internal rotation in 2-methylpropionic, 2-methylthiopropionic (thiol and thion forms) and 2methyldithiopropionic 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