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|Title:||Excited electronic states of dehydroannulene and dehydrobenzoannulene||Authors:||Mang, C.
|Keywords:||Ab initio calculations
|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 dehydroannulene and dehydrobenzoannulene. 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 dehydroannulene and dehydrobenzoannulene 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 dehydrobenzoannulene 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|
|Appears in Collections:||Staff Publications|
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