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中文摘要：
化学键是最基本的化学概念之一，相关的理论和实验研究一直受到人们的重视．键能作为表征化学键的重要参数，被广泛用于研究化合物的化学反应活性及其热力学性质．目前，对于实验上难以获得的化学键逐级解离能，采用密度泛函理论（dft）和G3，G3MP2等计算方法可以给出合理的理论预测，且计算精度不断提高．最近的研究表明，对于相同的化学键，在不同的分子内结构环境下，虽然键长一致，但解离能存在显著差异．
英文摘要：
The density functional calculations were used to explore the dissociation energies of [N（CH3）4]＋ and [P（CH3）4]＋ and their derivatives from substitution of H for CH3.The results show that the dissociation energies of C—N and C—P bonds gradually increase as the number of hydrogen atoms bonded to N or P increases in the derivatives,showing a remarkable effect of the intramolecular structural environment on the dissociation of the bonds.This dependence of bond dissociation energies on the local structural environment can be ascribed to the hyperconjugation interactions between the C—H bond and lone single electron of N or P.On the basis of NBO analyses,the bonding properties of dissociated fragments and their effects on dissociation energies were discussed.
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