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- W2056504062 abstract "We have studied the potential energy surface for the reactions of BH2+ with H2, methane, ethylene and acetylene at the CCSD(T)/cc-pVTZ//MP2(full)/cc-pVTZ level and the reaction of BH2+ with ethane at the CCSD(T)/6-311G(d,p)//MP2(full)/6-311G(d,p) level of theory. A complete survey of the potential energy surfaces is presented and the structures of the stationary points and the mechanisms of these reactions are discussed. The calculations suggest that the products of these reactions are formed by addition and elimination of a hydrogen molecule, effectively activating the carbon−hydrogen bond. Furthermore, theory also suggests that elimination of HD is the sole product in the reaction of BD2+ with ethane; however, H/D scrambling occurs to some extent in the reaction with acetylene whereas it is complete in the reaction with ethylene. Therefore, loss of H2, HD, and D2 is predicted, in agreement with experiments. In addition, elimination of CH4 can also be produced in the reaction of BH2+ with ethane, even wi..." @default.
- W2056504062 created "2016-06-24" @default.
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- W2056504062 date "2003-11-27" @default.
- W2056504062 modified "2023-10-17" @default.
- W2056504062 title "Computational Study of the Reactions of BH<sub>2</sub><sup>+</sup> with H<sub>2</sub>, Methane, Ethane, Ethylene, and Acetylene in the Gas Phase" @default.
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- W2056504062 doi "https://doi.org/10.1021/jp036386s" @default.
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