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• W2015090946 endingPage "2806" @default.
• W2015090946 startingPage "2801" @default.
• W2015090946 abstract "The reaction of formaldehyde radical anion with methyl chloride, CH2O•- + CH3Cl, is an example in which a single transition state leads to two products: substitution at carbon (Sub(C), CH3CH2O• + Cl-) and electron transfer (ET, CH2O + CH3• + Cl-). The branching ratio for this reaction has been studied by ab initio molecular dynamics (AIMD). The energies of transition states and intermediates were computed at a variety of levels of theory and compared to accurate energetics calculated by the G3 and CBS-QB3 methods. A bond additivity correction has been constructed to improve the Hartree−Fock potential energy surface (BAC-UHF). A satisfactory balance between good energetics and affordable AIMD calculations can be achieved with BH&HLYP/6-31G(d) and BAC-UHF/6-31G(d) calculations. Approximately 200 ab initio classical trajectories were calculated for each level of theory with initial conditions sampled from a thermal distribution at 298 K at the transition state. Three types of trajectories were distinguished: trajectories that go directly to ET product, trajectories that go to Sub(C) product, and trajectories that initially go into the Sub(C) valley and then dissociate to ET products. The BH&HLYP/6-31G(d) calculations overestimate the number of nonreactive and direct ET trajectories because the transition state is too early. For the BH&HLYP and BAC-UHF methods, about one-third of the trajectories that initially go into the Sub(C) valley dissociate to ET products, compared to just over half with UHF/6-31G(d) in the earlier study. This difference can be attributed to a better value for the calculated energy release from the initial transition state and to an improved Sub(C) → ET barrier height with the BH&HLYP and BAC-UHF methods." @default.
• W2015090946 created "2016-06-24" @default.
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• W2015090946 date "2006-02-04" @default.
• W2015090946 modified "2023-10-18" @default.
• W2015090946 title "A Single Transition State Serves Two Mechanisms. The Branching Ratio for CH₂O^•- + CH₃Cl on Improved Potential Energy Surfaces" @default.
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• W2015090946 doi "https://doi.org/10.1021/jp0563336" @default.
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