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  • Title: Optical activities of steroid ketones - Elucidation of the octant rule.
    Author: Hatanaka M, Sayama D, Miyasaka M.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2018 Jul 05; 200():298-306. PubMed ID: 29705409.
    Abstract:
    Theoretical calculations of optical activities in steroid ketones are presented by using modern semi-empirical PM7 wavefunctions. Both circular dichroism (CD) and specific rotation, which is proportional to optical rotation dispersion (ORD), are well simulated, and signs of the Cotton effect at the most long-wavelength region are fully in accordance with the experimental results. The good accordance is related to the octant rule, which is deduced within the framework of the perturbation theory. Our treatment is promising to predict the signs of the Cotton effect of large molecules, and thus, the absolute configurations can also be grasped without demanding procedures.
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