Structural determinations by circular dichroism spectra analysis using coupled oscillator methods: an update of the applications of the DeVoe polarizability model

Chirality
Stefano SuperchiCarlo Rosini

Abstract

The exciton (coupled oscillator) model for optical activity is a very useful and powerful method which allows to analyze a circular dichroism (CD) spectrum in a nonempirical way, arriving at a safe assignment of the absolute configuration of organic and inorganic compounds. Usually in this model only the exciton coupling of two electrically allowed transitions (oscillators) is taken into account. This approach has the important advantage of an easy application but, sometimes, it may lead to wrong results. Thus, in this review article a more general treatment, which allows considering the simultaneous coupling of several oscillators, i.e., the DeVoe model, is presented and critically analyzed, discussing in detail the latest applications reported in the literature. In the authors opinion, since the DeVoe model joins generality and reliability requiring an almost negligible computational effort, it represents the method of choice for stereochemical assignments, even by nonspecialists.

References

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Oct 31, 2003·Organic & Biomolecular Chemistry·Maria Irene DonnoliCarlo Rosini

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Citations

Nov 1, 2011·Journal of the American Chemical Society·Eugenio Jiménez-MillanLuis Camacho
Mar 8, 2014·Physical Chemistry Chemical Physics : PCCP·Sandro JurinovichBenedetta Mennucci
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May 3, 2013·Chemical Communications : Chem Comm·Larysa I MarkovaRobert Häner
Nov 21, 2017·Journal of Computational Chemistry·Sandro JurinovichBenedetta Mennucci
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