...009年硕士论文 9 2.1.2 电子供体与受体(Donor-Acceptor)相互作用 19-21 2.2 分子静电势(Molecular Electrostatic Potential,MESP) 21 2.3 生成热(Heat of Formation,HOF)和密度(Density)的计..
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... electrostatic dynamic potential 静电动态电位 the electrostatic molecular potential 分子静电势 surface electrostatic potential 表面静电势 ...
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...硕士论文 9 2.1.2 电子供体与受体(Donor-Acceptor)相互作用 19-21 2.2 分子静电势(Molecular Electrostatic Potential,MESP) 21 2.3 生成热(Heat of Formation,HOF)和密度(Density)的计..
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的分子静电势 Molecular Electrostatic Potential ; MEP
本文推导了电负性电荷与静电势电荷的关系, 并把电负性电荷用于分子力学计算。
The relationship has been derived between the electronegative charge and the electrostatic potential charge of in this paper.
在B3LYP/ 6-311G计算所得的平衡几何构型基础上,分别根据静电势和分子轨道计算研究了分子中-NH2和-N(CH3)2的亲核性,并与偏二甲基肼和卤代烃反应的实验结果进行了对比分析。
On the basis of equilibrated geometrical structure obtained by B3LYP/6-311G method, the nucleophilicity of-N(CH3)2 and-NH2 groups are investigated by electrostatic potential and MO calculations.
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