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用MNDO法及能量梯度法优化了F~+、Ci_+与乙烯、丙烯、氟乙烯亲电加成反反的中间体,得到最稳定的构型。结果表明,氯比氟容易生成环式中间体,取代的乙烯比不取代的更易生成开式中间体。用基于从头算(4-31G基组)的Morokuma方案分解以F~+为进攻试剂的三个体系的相互作用能。此反应中电荷迁移是最重要的相互作用,其次是静电相互作用。分析了上述两种取代基对相互作用能的影响。
MNDO method and energy gradient method were used to optimize the electrophilic addition reaction of F ~ +, Ci_ + and ethylene, propylene and vinyl fluoride to obtain the most stable configuration. The results show that chlorine than fluoride easily generate ring intermediates, substituted ethylene is more likely to generate open-type intermediates than non-substituted. The interaction energies of the three systems with F + as the offensive agent were resolved using the Morokuma scheme based on ab initio calculations (4-31G basis set). Charge transfer in this reaction is the most important interaction, followed by electrostatic interaction. The influence of the above two substituents on the interaction energy was analyzed.