The effect of polarity and hydrogen bonding on the electronic and vibrational structure of the salicylate anion in acetonitrile and water: implicit and explicit solvation approaches.
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ABSTRACT: This study investigates the fluorescence quenching of the salicylate anion in water compared to acetonitrile (ACN) and the stability of its keto structure in ACN using DFT and TD-DFT methods at the 6-311++G(d,p) basis set. Computational simulations in implicit and explicit environments of ACN and water reveal the effects of solvent polarity and hydrogen bonding on enol [Od-H⋯Oa] and keto [Od⋯H-Oa] tautomerization, fluorescence quenching, and the spectral profile of the salicylate anion. Implicit solvation models show a barrier height of approximately 1.9 kcal mol-1 in ACN and 3.6 kcal mol-1 in water for enol-keto tautomerization in the ground state, with no barrier in the excited state, leading to
SUBMITTER: Mall Bishen S
PROVIDER: S-EPMC11409446 | biostudies-literature | 2024 Sep
REPOSITORIES: biostudies-literature
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