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Vibronically-induced chirality change in molecules revealed by electronic circular dichroism spectroscopy (Articolo in rivista)

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Vibronically-induced chirality change in molecules revealed by electronic circular dichroism spectroscopy (Articolo in rivista) (literal)

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Lin, N.; Luo, Y.; Santoro, F.; Zhao, X.; Rizzo, A. (2008)
Vibronically-induced chirality change in molecules revealed by electronic circular dichroism spectroscopy
in Chemical physics letters (Print)
(literal)

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N. Lin and Y. Luo Theoretical Chemistry, Royal Institute of Technology, AlbaNova University Center, S-10691 Stockholm, Sweden X. Zhao State Key Laboratory of Crystal Materials, Shandong University 250100 Jinan, Shandong, PR China A. Rizzo, F. Santoro Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Via G. Moruzzi 1, I-56124 Pisa, Italy (literal)

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Vibronically-induced chirality change in molecules revealed by electronic circular dichroism spectroscopy (literal)

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. (literal)

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