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Abstract Mechanisms and channels of the C 2 H 5 O 2 + ClO reaction in atmosphere were investigated using quantum chemistry method, i.e., CCSD(T)/6-311++G(2d,2p)//B3LYP/6-311++G(d,p) levels of theory. Our result indicates… Click to show full abstract
Abstract Mechanisms and channels of the C 2 H 5 O 2 + ClO reaction in atmosphere were investigated using quantum chemistry method, i.e., CCSD(T)/6-311++G(2d,2p)//B3LYP/6-311++G(d,p) levels of theory. Our result indicates that the title reaction occurs on both the singlet and triplet potential energy surfaces (PESs). Kinetically, C 2 H 5 O 3 Cl and C 2 H 5 O + ClOO on the singlet PES were dominant in atmosphere; while other products including CH 3 CHO 2 + HOCl, CH 3 CHO + HOClO, and CH 3 CHO + HClO 2 make minor contributions to overall reaction due to high barriers and unstable formations. Moreover, time-dependent density functional theory (TDDFT) calculation on the vertical excitation energy implies that C 2 H 5 O 3 Cl will photolyze under the sunlight.
Journal Title: Computational and Theoretical Chemistry
Year Published: 2018
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