Atom-Bond Electronegativity Equalization Method and its Applications Based on Density Functional Theory
Atom-Bond Electronegativity Equalization Method and its Applications Based on Density Functional Theory
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DOI：
10.1142/s0219633603000434
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发表时间：
2003-06
影响因子：
2.4
通讯作者：
Zhong-Zhi Yang;Chang-Sheng Wang
中科院分区：
文献类型：
--
作者：
Zhong-Zhi Yang;Chang-Sheng Wang
建立了原子-键电负性均衡方法（ABEEM）及其在预测大分子电荷分布、分子能量、局部柔软性和Fukui函数、Diels-Alder反应的区域选择性和立体选择性、线性响应函数和电荷极化正态模式等方面的应用。算例表明，ABEEM计算结果与从头算量子化学计算结果吻合较好，证明了ABEEM在大分子体系中的应用是合理的和可能的。
The atom-bond electronegativity equalization method (ABEEM) and its applications for predicting intrinsic properties of large molecules, such as the charge distribution, the molecular energy, the local softness and the Fukui function, the regio- and stereo-selectivity of Diels–Alder reactions, the linear response function, and the charge polarization normal modes have been formulated. The examples show that there is a very good agreement of the ABEEM results with those of the corresponding ab initio quantum chemical calculations, demonstrating the reasonable and possible ABEEM's applications to the large molecular systems.