Abstract
The mechanism of the addition reaction of germylene H2Ge and furan has been investigated with B3LYP/6-311+G* method, including geometry optimization and vibrational analysis for the involved stationary points on the potential energy surface. From the surface energy profile, it can be predicted that there are four reactions (1)–(4). Reactions (1) and (2) are similar, which are reactions between H2Ge and C=C of isolated furan. Furthermore, H2Ge can react with oxygen atom of furan to form a stable complex H2Ge-Furan. Reactions (3) and (4) are similar, which are reactions between H2Ge and C=C of the complex H2Ge-Furan. All the reactions consist of two steps: the two reactants first form an intermediate (INT) through a barrier-free exothermic reaction; this intermediate then isomerizes to a product (P) via a transition state (TS).
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