The conformation dynamics of 1,2-dimethylenecyclohexane was examined by means of ab initio MO theory employing the STO-3G and 3-21G basis sets. The calculations show that the most economic mode of chair-chair interconversion begins with inversion of twist angles in the diene part of the chair-like minimum conformation and proceeds via pseudorotation and reinversion to the alternate chair. The results are discussed in relation to the ring A structure and mobility of vitamins D.
Conformation Dynamics of 1,2-Dimethylenecyclohexane: A Model for Ring-A Mobility in Vitamins D
CIMIRAGLIA, Renzo
1990
Abstract
The conformation dynamics of 1,2-dimethylenecyclohexane was examined by means of ab initio MO theory employing the STO-3G and 3-21G basis sets. The calculations show that the most economic mode of chair-chair interconversion begins with inversion of twist angles in the diene part of the chair-like minimum conformation and proceeds via pseudorotation and reinversion to the alternate chair. The results are discussed in relation to the ring A structure and mobility of vitamins D.File in questo prodotto:
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