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

摘要

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.