A computational study of the vibronically resolved electronic circular dichroism (ECD) spectra of R-(+)-3-methyl-cyclopentanone, including both Franck-Condon and Herzberg-Teller contributions, shows how the latter can introduce a change of sign on the chiral response of an electronic excited state. This sign inversion within the vibronically resolved electronic band, which can be interpreted as a change of the chirality of the system, has in principle important consequences in comparisons of theoretical and experimental ECD spectra employed for the assignment of absolute configurations.
Vibronically-induced chirality change in molecules revealed by electronic circular dichroism spectroscopy
Santoro F;Rizzo A
2008
Abstract
A computational study of the vibronically resolved electronic circular dichroism (ECD) spectra of R-(+)-3-methyl-cyclopentanone, including both Franck-Condon and Herzberg-Teller contributions, shows how the latter can introduce a change of sign on the chiral response of an electronic excited state. This sign inversion within the vibronically resolved electronic band, which can be interpreted as a change of the chirality of the system, has in principle important consequences in comparisons of theoretical and experimental ECD spectra employed for the assignment of absolute configurations.File in questo prodotto:
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