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Structural determinations by circular dichroism spectra analysis using coupled oscillator methods: An update of the applications of the DeVoe polarizability model
Author(s) -
Superchi Stefano,
Giorgio Egidio,
Rosini Carlo
Publication year - 2004
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.20056
Subject(s) - chemistry , exciton , polarizability , circular dichroism , coupling (piping) , generality , chirality (physics) , spectrum (functional analysis) , vibrational circular dichroism , spectral line , computational chemistry , molecular physics , statistical physics , quantum mechanics , physics , molecule , stereochemistry , mechanical engineering , psychology , organic chemistry , engineering , psychotherapist , nambu–jona lasinio model , chiral symmetry breaking , quark
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. Chirality 16:422–451, 2004. © 2004 Wiley‐Liss, Inc.