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• W2182786830 abstract "In concert with the latest laser-induced fluorescence (LIF) experiment (J. Phys. Chem. A, 115 (2011), 5062-5068), we investigated the photolysis mechanics of salicylic acid (SA) with the α C-O bond fission by means of ab initio calculations. The potential energy curves of the ground and low-lying excited electronic states of SA were calculated by the time-dependent density functional theory (TD-DFT) at the B3LYP/6-311+ G (d,p) level. The nature of the transition state in the T2 state was also characterized. The results of our calculations indicate that upon excitation of SA at 266/315-317 nm, the α C-O bond fission mainly occurs on the T2 state with a considerable late exit barrier. This conclusion agrees with the LIF experimental observations. AMS subject classifications: 65D18, 68U05, 68U07" @default.
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• W2182786830 date "2013-01-01" @default.
• W2182786830 modified "2023-09-27" @default.
• W2182786830 title "Computational Study of the Photolysis of Salicylic Acid in the α C‐O Bond Fission" @default.
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