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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

Contributor(s): Vusovich, Olga V | Sokolova, Irina V | Vasileva, N. Yu | Tchaikovskaya, Olga NMaterial type: ArticleArticleSubject(s): квантово-химические методы | ванильная кислота | молекулярный электростатический потенциал | электронно-возбужденные состоянияGenre/Form: статьи в журналах Online resources: Click here to access online In: Proceedings of SPIE Vol. 9810 : XII International Conference on Atomic and Molecular Pulsed Lasers, 13–18 September 2015, Tomsk, Russian Federation. P. 98100F-1-98100F-7Abstract: 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. © (2015) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
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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. © (2015) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.

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