Vibrational Excitons in CH-Stretching Fundamental and Overtone Vibrational Circular Dichroism Spectra View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2005-03

AUTHORS

Roberto Gangemi, Giovanna Longhi, France Lebon, Sergio Abbate, Leo Laux

ABSTRACT

A set of vibrational circular dichroism (VCD) spectra in the CH-stretching fundamental region for about twenty compounds belonging to the class of essential oils was empirically analyzed by the use of a sort of vibrational exciton mechanism, involving three centers. Through a general formula applicable to many coupled dipole oscillators, the rotational strengths of the previously identified vibrational excitons are evaluated. The results are then critically reviewed by the use of recent ab initio methodology, as applied to selected molecules of the original set. Further insight is gained by model calculations adding up the contribution of the coupling between electric dipole moments associated with normal mode behavior and that of the polarizability from polarizable groups. The former part is responsible for the excitonic behavior of the VCD spectra. For the same selected molecules we have also investigated whether some excitonic behavior is taking place in the second overtone region, and have concluded that this is not the case. More... »

PAGES

325-345

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00706-004-0280-9

DOI

http://dx.doi.org/10.1007/s00706-004-0280-9

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1008653487


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