Abstract
A combined density functional and ab initio quantum chemical study of the substitution reactions of the germylenoid H2GeFBeF with RH (R = F, OH, NH2) compounds was carried out. The geometries of all the stationary points of the reactions were optimized using the DFT B3LYP method and then the QCISD method was used to calculate the single-point energies. The theoretical calculations indicated that along the potential energy surface, there were one transition state (TS) and one intermediate (IM) which connected the reactants and the products. The three substitution reactions of H2GeFBeF with RH are compared with the addition reactions of H2Ge with RH. And based on the calculated results we concluded that the substitution reactions of H2GeFBeF + RH involve two steps. One is dissociation onto H2Ge + BeF2, and the other is the addition reaction of H2Ge with RH.
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