Microscopic progression in the free radical addition reaction: modeling, geometry, energy, and kinetics.
作者： Yun Zhang , Hong Huang , Zhiling Liang , Houhe Liu , Ling Yi
DOI: 10.1007/S00894-017-3217-Z
关键词:
摘要: The free radical addition reaction is very important in UV curing. benzoyl the most commonly observed radical. In process, adds to an acrylate monomer, forming a primary that has great value for subsequent research. this article, quantum chemical method was used study microscopic progression from reactive complex saddle point. reactions of three monomers (amylene, allyl methyl ether and acrylate) with were evaluated terms geometry energy. results also interpreted expanded version Polanyi rules interaction/deformation theory. deformation energy found be smallest, bond formation index showed transition state system forms early, can easily reach activity monomer ascertained by charge analysis further confirmed rate. Mayer order curves depicted constantly changing bonds during dissociation. Reduced density gradient weak interaction between
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