Theoretical investigation on the mechanisms and kinetics of OH/NO3-initiated atmospheric oxidation of vanillin and vanillic acid

Formation and Oxidation of Imidazole in Tropospheric Aqueous-Phase Chemistry: A Computational Study

“…As shown in Fig , R OH 1 is prone to be further attacked by • OH to form IM28, with an energy barrier of 6.31 kcal mol –1 and an energy release of 113.48 kcal mol –1 . This released energy is enough to overcome the energy barrier (54.91 kcal mol –1 ) to form IM29, which decomposes into IM30, CO 2 , and H 2 O. , • OH reacts with IM30 via H atom abstraction to form IM31, which can further react with molecular oxygen to form the peroxyl radical IM32, and then NO barrierless association and elimination of NO 2 , and finally transforms into IM33. Similarly, after the same pathway, IM33 transforms into oxamide (P6).…”

Theoretical investigation on the reaction mechanisms of O2‐initiated gas‐phase oxidation of lignin model compounds

“…Boussetta and co-workers calculated the energy of electronic affinity, electronic chemical potential, frontier molecular orbital and thermodynamic properties of lignin at B3LYP/6-31G(d,p) level [20] and the results showed that the SOL compound was the best electron donor while HOL compound was the best electron acceptor account of Koop-man's theorem [21,22]. Sun and co-worker investigated the gas-phase oxidation mechanisms of VAL and vanillic acid initiated by OH/NO 3 radicals at M06-2X/6-311+G(3df,2p) level and the results showed that the initial reactions of VAL and vanillic acid with OH/NO 3 radicals can be divided into two patterns, OH/NO 3 addition and H-atom abstraction [23].…”