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Substitution Reactions of the Aluminum Chlorogermylenoid H2GeClAlCl2 with with HF, H2O, NH3, HCl, H2S, and PH3

Wenzuo Li, Bingfei Yan, Mingxia Zhang, Cuiping Xiao, Qingzhong Li, Jianbo Cheng

Abstract


Quantum chemical calculations have been performed for the substitution reactions of the aluminum chlorogermylenoid H2GeClAlCl2 with HF, H2O, NH3, HCl, H2S, and PH3 to get more insights into the reactivity of H2GeClAlCl2. The theoretical calculated results indicated that the substitution reactions of H2GeClAlCl2 with HF, H2O, NH3, HCl, H2S, and PH3 proceeded in a concerted manner. There were one transition state and one intermediate which connected the reactants and the products along the potential energy surface. The six substitution reactions of H2GeClAlCl2 with HF, H2O, NH3, HCl, H2S, and PH3 are compared with the addition reaction s of H2Ge with these hydrides. And based on the calculated results we concluded that the substitution reactions of H2GeClAlCl2 with these hydrides involve two steps, one is dissociation onto H2Ge with AlCl3, and the other is the addition reactions of H2Ge with HF, H2O, NH3, HCl, H2S, and PH3.


Keywords


H2GeClAlCl2; substitution reaction; MP2; CCSD

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DOI: http://dx.doi.org/10.17344/acsi.2015.2115

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Copyright (c) 2016 Wenzuo Li, Bingfei Yan, Mingxia Zhang, Cuiping Xiao, Qingzhong Li, Jianbo Cheng

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