定量研究化学反应活性的的理论模型

THEORETICAL MODEL OF ACTIVATION OF CHEMICAL REACTION

应用杂化轨道和键轨道理论,以广义微扰理论为基础,建立了定量研究加成反应、取代反应、环合反应等的反应活性模型,并对氢键体系及Diels-Alder进行了讨论。

Based on Generalized Perturbation Theory, using hybridorbitals and bonding orbitals as the set function, we obtained the simplemodels of activation of a various chemical reactions such as addition reac-tion, substitution reaction, Diels-Alder cycloaddition reaction.In addition,we have discussed hydrogen-bonded systems and Diels-Alder reaction andcalculated their values of orbital interactions of the chemical reactions.