A Theoretical Study of the X-Abstraction Reactions (X = H, Br, or I) from CH2IBr by OH Radicals: Implications for Atmospheric Chemistry
作者： Martin Šulka , Katarína Šulková , Florent Louis , Pavel Neogrády , Ivan Černušák
关键词: Enthalpy 、 Valence (chemistry) 、 Electronic correlation 、 Computational chemistry 、 Radical 、 Energy profile 、 Endothermic process 、 Ab initio 、 Chemistry 、 Exothermic reaction
摘要: We report the calculation of H-, Br-, and I-abstraction channels in reaction OH radicals with bromoiodomethane CH2IBr. The resulting energy profiles at 0 K were obtained by high-level all-electron ab initio methods including valence core-valence electron correlation, scalar relativistic effects, spin-orbit coupling, spin-adaptation, vibration contributions, tunneling corrections. In terms activation enthalpy K, profile for Br-abstraction showed that this pathway is not energetically favorable contrast to two other (H- I-abstractions), which are competitive. H-abstraction was strongly exothermic (−84. 4k J mol −1 ), while modestly endothermic (16. 5k
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