Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.theochem.2008.01.024
Title: Excited electronic states of dehydro[18]annulene and dehydrobenzo[18]annulene
Authors: Mang, C.
Liu, C.
Liu, P. 
Zi, J.
Zhou, J.
Zhao, X.
Wu, K.
Keywords: Ab initio calculations
CIS
Dehydro[18]annulene
Dehydrobenzo[18]annulene
Excited state
Florescence
Photophysics
Issue Date: 30-May-2008
Citation: Mang, C., Liu, C., Liu, P., Zi, J., Zhou, J., Zhao, X., Wu, K. (2008-05-30). Excited electronic states of dehydro[18]annulene and dehydrobenzo[18]annulene. Journal of Molecular Structure: THEOCHEM 857 (1-3) : 27-32. ScholarBank@NUS Repository. https://doi.org/10.1016/j.theochem.2008.01.024
Abstract: Electronic absorption and florescence spectra of dehydro[18]annulene and dehydrobenzo[18]annulene have been predicted with the singlet-excitation configuration interaction method. Four electronic absorption bands observed in the experiments have been assigned to electronic transitions. With the application of the Kasha's rule, three florescence peaks of dehydrobenzo[18]annulene observed in experiment have been assigned to electronic transitions of different distortional excited states. The Jahn-Teller effect leads to the excited-state distortions, and the distortional excited state with the large oscillator strength is responsible for the strong multiple florescences. © 2008 Elsevier B.V. All rights reserved.
Source Title: Journal of Molecular Structure: THEOCHEM
URI: http://scholarbank.nus.edu.sg/handle/10635/76149
ISSN: 01661280
DOI: 10.1016/j.theochem.2008.01.024
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