通过不同介电常数溶剂中丙烯酸乙酯及其衍生物阴离子聚合反应体系能量的计算，求得了此引发反应的活化能。
Via calculating systematic energy of anionic polymerization on ethyl acrylate and its derivative in solvents with different dielectric constants, gain activation energy of this initiation reaction.
确定了互变异构体及过渡态的几何构型、相对能量和活化能。
The geometries, relative energies, and activation energy of the tautomer and transition state were determined.
结果表明，决定该反应区域选择性的主要因素不是反应的活化能，而是氢键复合物间的能量差异。
The calculated results show that the regioselectivity of this reaction doesn't result from the energy barriers of relate reactions but the energy gap of the H-bond complexes.
结果表明，决定该反应区域选择性的主要因素不是反应的活化能，而是氢键复合物间的能量差异。
The calculated results show that the regioselectivity of this reaction doesn't result from the energy barriers of relate reactions but the energy gap of the H-bond complexes.
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