Conformational studies of some α-substituted acetones CH 3COCH 2XCH 3 where XCH 2,O or S and phenacyl sulfide

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.