Quantum-chemical study of electronically excited states of protolytic forms of vanillic acid

O. V. Vusovich; O. N. Tchaikovskaya; I. V. Sokolova; N. Y. Vasil'eva

doi:10.1117/12.2225721

15 December 2015 Quantum-chemical study of electronically excited states of protolytic forms of vanillic acid

O. V. Vusovich, O. N. Tchaikovskaya, I. V. Sokolova, N. Y. Vasil'eva

Proceedings Volume 9810, International Conference on Atomic and Molecular Pulsed Lasers XII; 98100F (2015) https://doi.org/10.1117/12.2225721
Event: XII International Conference on Atomic and Molecular Pulsed Lasers, 2015, Tomsk, Russian Federation

Abstract

The paper describes an analysis of possible ways of deactivation of electronically excited states of 4-hydroxy- 3-methoxy-benzoic acid (vanillic acid) and its protolytic forms with the use of quantum-chemical methods INDO/S (intermediate neglect of differential overlap with a spectroscopic parameterization) and MEP (molecular electrostatic potential). The ratio of radiative and non-radiative deactivation channels of the electronic excitation energy is established. The rate constants of photophysical processes (internal and intercombination conversions) occurring after the absorption of light in these forms are evaluated.

Citation Download Citation

O. V. Vusovich, O. N. Tchaikovskaya, I. V. Sokolova, and N. Y. Vasil'eva "Quantum-chemical study of electronically excited states of protolytic forms of vanillic acid", Proc. SPIE 9810, International Conference on Atomic and Molecular Pulsed Lasers XII, 98100F (15 December 2015); https://doi.org/10.1117/12.2225721

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