Manoj, N. ; Ajayakumar, G. ; Gopidas, K. R. ; Suresh, C. H. (2006) Structure absorption spectra correlation in a series of 2,6-dimethyl-4-arylpyrylium salts Journal of Physical Chemistry A, 110 (39). pp. 11338-11345. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp063867d
Related URL: http://dx.doi.org/10.1021/jp063867d
Abstract
A combined experimental and theoretical study of the absorption spectra of a group of closely related pyrylium perchlorates 1-11 are presented. Minor changes in the position of the substituents lead to drastic changes in the absorption spectra in this series of compounds. We have attempted to explain the observed changes using the x,y-band notation developed by Balaban and co-workers. Absorption spectra of all compounds are compared with results from time-dependent density functional theory (TDDFT) and Zerner's intermediate neglect of differential overlap (ZINDO/S) level calculations. Results of the calculations are in good agreement with experimental observations and an interesting correlation between Balaban's notations and the MO transitions are obtained for simple derivatives. It is suggested that for more complex systems such as α - and β -naphthyl substituted systems, the empirical method is not appropriate.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Chemical Society. |
ID Code: | 62098 |
Deposited On: | 16 Sep 2011 04:36 |
Last Modified: | 16 Sep 2011 04:36 |
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