Abstract
New molecular disymmetry indices are suggested based on an analysis of the moments of rotational polarizability defining optical activity. It is shown that the fourth moment of rotational polarizability coincides with the electron-kinematic index of chirality, introduced previously by one of the authors. The norm of imaginary frequency rotational polarizability is suggested for use as an additional disymmetry index. Illustrative Hartree-Fock calculations of these chirality indices with the 6-31G basis set are performed for hydrogen peroxide, water trimer, and some amino acids.
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Kharkov State University. Rostov State University. Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 2, pp. 319–327, March–April, 1998.
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Luzanov, A.V., Ivanov, V.V. & Minyaev, R.M. Disymmetry indices based on optical rotational polarizability of chiral molecules. J Struct Chem 39, 261–267 (1998). https://doi.org/10.1007/BF02873627
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DOI: https://doi.org/10.1007/BF02873627