Determination of absolute configuration using density functional theory calculations of optical rotation and electronic circular dichroism: chiral alkenes.

摘要: In principle, the absolute configuration (AC) of a chiral molecule can be deduced from its optical rotation (OR) and/or electronic circular dichroism (ECD). practice, this requires reliable methodologies for predicting OR and ECD. The recent application ab initio time-dependent density functional theory (TDDFT) to calculation transparent spectral region ECD has greatly enhanced reliability with which these phenomena predicted. TDDFT calculations are being increasingly utilized in determining ACs. Nevertheless, such not perfect, as result, ACs determined 100% reliable. paper, we examine methods case alkenes. Sodium d line specific rotations, [α]D, predicted 26 conformationally rigid alkenes known AC, ranging size 5 20 C atoms, [α]D values range 0−500. mean deviation experimental is 28....