Manoj, N(American chemical society, August 7, 2006)
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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 R- and â-naphthyl
substituted systems, the empirical method is not appropriate.