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Masashi Hatanaka Evaluation of optical activities by modern semi-empirical methods International Journal of Quantum Chemistry 113

Version of Record online: 11 JUN 2013 | DOI: 10.1002/qua.24478

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Modern semi-empirical molecular orbital methods are applied to direct calculation of optical rotatory strengths. The octant rule for asymmetric ketones 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 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.

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