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Vibrational Circular Dichroism Intensities: Ab Initio Calculations

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New Developments in Molecular Chirality

Part of the book series: Understanding Chemical Reactivity ((UCRE,volume 5))

Abstract

Of the various chiroptical techniques, one of the newest, vibrational circular dichroism (VCD) promises to yield the greatest amount of structural and stereochemical information. Since the earliest theoretical models [1] and the first successful experimental measurements [2,3], VCD has seen rapid advances in instrumentation and theory. Reliable measurements over most of the vibrational spectrum can be carried out, and reliable theoretical computations of signs and intensities of the fundamental transitions in small to medium sized molecules can be performed. It is not the intention of this article to present a comprehensive review of the development of VCD. This has been accomplished in numerous excellent review articles by the leaders in the field [4–11]. Instead, we will concentrate rather narrowly on the theoretical developments which have led to successful computer implementation, at an ab initio quantum mechanical level and to review the results of such calculations insofar as they have been reported in the literature to date.

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Authors and Affiliations

  1. Department of Chemistry, University of Calgary, Calgary, AB, T2N 1N4, Canada

    Arvi Rauk

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  1. Arvi Rauk
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Editors and Affiliations

  1. Department of Chemistry, University of Saskatchewan, Saskatoon, Canada

    Paul G. Mezey

  2. Department of Mathematics, University of Saskatchewan, Saskatoon, Canada

    Paul G. Mezey

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Rauk, A. (1991). Vibrational Circular Dichroism Intensities: Ab Initio Calculations. In: Mezey, P.G. (eds) New Developments in Molecular Chirality. Understanding Chemical Reactivity, vol 5. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-3698-3_2

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  • DOI: https://doi.org/10.1007/978-94-011-3698-3_2

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