烃分子供氢能力的分子模拟

为考察不同类型烃分子作为供氢剂的可能性及供氢能力的高低，选用基于密度泛函理论的量子化学从头算法，系统地研究了不同类型烃分子不同位置C-H键断裂反应的能垒和反应热。结果表明，在链烷烃和环烷烃中，C-H键断裂由易到难的顺序为叔碳原子C-H键、仲碳原子C-H键、伯碳原子C-H键。与链烷烃和环烷烃相比，四氢萘α位C-H键更易断裂，其供氢能力更强。在四氢萘结构基础上新增1个芳环，并形成9,10-二氢蒽型结构时，其供氢能力进一步增强。

Molecular Simulation of the Hydrogen Donating Ability of Hydrocarbon Molecule

In order to investigate the hydrogen donating ability of hydrocarbon molecule and the possibility that different types of hydrocarbon molecule could be used as hydrogen donor,molecular simulation based on density function theory was performed to calculate energy barrier and reaction heat of C—H bond dissociation reaction in various position of different types of hydrocarbon molecules.The results suggested that the difficulty of C—H bond dissociation increased in the progression of tertiary,secondary and primary in alkanes and cycloalkanes.Compared with alkanes and cycloalkanes,C—H bond in α position of tetralin which belonged to hydroaromatic hydrocarbons could crack most easily so that tetralin provided higher hydrogen donor activity.On the basis of the structure of tetralin,impact of the addition of an aromatic ring on the hydrogen donating ability of hydrocarbon molecule was further researched.It was found that 9,10-dihydroanthracene possessed the higher hydrogen donor activity than tetralin.