Conformational Effects on Specific Rotation: A Theoretical Study Based on the S̃k Method.

Abstract

In this work, we study the difference in specific rotation of the stable conformers of two test chiral molecules: (S)-(+)-2-carene and (R)-3-methylcyclopentanone. We perform the analysis of the specific rotation in terms of rotational strength in configuration space, S̃k, which provides information about the contribution of occupied-virtual molecular… (More)
DOI: 10.1021/acs.jpca.5b05103

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