Cover Image, Volume 113, Issue 22


Abstract

image

Modern semi-empirical molecular orbital methods are applied to direct calculation of optical rotatory strengths by Masashi Hatanaka on page 2447. The octant rule for asymmetric ketones is well reproduced under the reoptimized Hamiltonians, and is reasonably related to the charge-transfer perturbations of the substituents. The up-to-date methods well reproduce circular dichroism/optical rotatory dispersion spectra of a typical helicene with complete active space configuration interactions. The applicability to biopolymers is also evaluated using fundamental polypeptides as targets. The results indicate that these methods may serve as practical predictors of chiroptical properties.

Ancillary