Affordable Access

Publisher Website

Conformational studies of some α-substituted acetones CH3COCH2XCH3where XCH2,O or S and phenacyl sulfide

Authors
Journal
Journal of Molecular Structure THEOCHEM
0166-1280
Publisher
Elsevier
Publication Date
Volume
280
Issue
1
Identifiers
DOI: 10.1016/0166-1280(93)87092-r

Abstract

Abstract Both semiempirical and ab initio calculations are reported for Conformational studies of a series of α-substituted acetones CH 3COCH 2XCH 3 where XCH 2, O or S and of phenacyl sulfide PhCOCH 2SCH 3. For Conformational studies in the lowest triplet state of these molecules, the MINDO/3 method was employed in the unrestricted Hartree-Fock frame. Results reveal that rotation around a bond α to the carbonyl group is more favourable than that around the β bond. The preferred conformations in the lowest triplet state are nearly the same as in the ground state.

There are no comments yet on this publication. Be the first to share your thoughts.