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Ab initio calculation of molecular chiroptical properties

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Abstract

This review describes the first-principles calculation of chiroptical properties such as optical rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent years have witnessed a flurry of activity in this area, especially in the advancement of density-functional and coupled cluster methods, with two ultimate goals: the elucidation of the fundamental relationship between chiroptical properties and detailed molecular structure, and the development of a suite of computational tools for the assignment of the absolute configurations of chiral molecules. The underlying theory and the basic principles of such calculations are given for each property, and a number of representative applications are discussed.

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  1. Department of Chemistry, Virginia Tech, Blacksburg, VA, 24061, USA

    T. Daniel. Crawford

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  1. T. Daniel. Crawford
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Correspondence to T. Daniel. Crawford.

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Crawford, T.D. Ab initio calculation of molecular chiroptical properties. Theor Chem Acc 115, 227–245 (2006). https://doi.org/10.1007/s00214-005-0001-4

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