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在UHF／3-21G水平上，应用从头算分子轨道法和能量梯度技术，并用Mller-Plesset二级微扰理论对能量进行了相关能校正，研究了丙烯在800K热反应形成甲基环戊烷的反应机理．求得该反应分三步进行：（1）两分子丙烯相互作用产生1，4-双自由基中间体；（2）1，4-双自由基中间体经氢迁移过程生成1，5-双自由基中间体；（3）1，5-双自由基中间体闭环形成甲基环戊烷．理论计算所得的机理与实验工作者推测一致．
At the level of UHF / 3-21G, ab initio molecular orbital method and energy gradient technique were applied to correlate energy with Mller-Plesset second-order perturbation theory. The effect of propylene on the formation of methylcyclopentane The reaction mechanism. The reaction was solved in three steps: (1) the interaction of two molecules of propylene to produce 1,4-diradical intermediates; (2) 1,4-diradical intermediates generated by hydrogen migration process 1,5-bis Free radical intermediates; (3) 1,5-diradical intermediate ring-closed to form methylcyclopentane. The theoretical calculation of the mechanism and experimental workers conjecture.