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1 Polish Journal of Chemistry

1 2002

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Spectral Properties of Phenylbenzopyrylium Salts in Solutions as a Result of Their Nucleophilic Solvation

Roshal A., Minayev D. Y., Pedash Y. F., Novikov A. I.

Polish Journal of Chemistry

2002

Vol. 76 / nr 9

1301-1321

A dependence of spectral properties of 2-phenylbenzopyrylium (PBP) salts in solutions on the solvent nucleophilicity is presented.Asimple solvate complex model for quantum chemical estimation of the nucleophilic solvation influence on band positions in absorption and fluorescence PBP salt spectra is proposed. Quantum yield changes of the PBP salts in solvents of different nucleophilicity are explained as due to the influence of nucleophile solvation on the efficiency of the intersystem crossing in PBP cations. Two ways of this influence are proposed: the direct one, due to energy changes in S1 and Ti levels, and the indirect one, due to an increase or decrease of spin-orbital interaction efficiency, caused by changes of the structural rigidity of solvated PBP cations.