Negative Fukui functions:: New insights based on electronegativity equalization
Negative Fukui functions:: New insights based on electronegativity equalization
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DOI：
10.1063/1.1542875
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发表时间：
2003-03-08
影响因子：
4.4
通讯作者：
Langenaeker, W
中科院分区：
文献类型：
--
作者：
Bultinck, P;Carbó-Dorca, R;Langenaeker, W
福井函数已经计算了大量的有机分子，并发现总是积极的。数值和代数的考虑允许识别的几个边界条件为负值的福井功能。负的福井功能被发现是非常不可能的，除非当非常短的原子间距离。最近的假设发生负福井功能的强烈支持本方法。(C)2003年，美国物理学会。
Fukui functions have been calculated for large numbers of organic molecules, and were found to always be positive. Numeric and algebraic considerations allowed the identification of several boundary conditions for negative values for Fukui functions. Negative Fukui functions are found to be very unlikely, except when very short interatomic distances are present. Recent hypotheses concerning the occurrence of negative Fukui functions are strongly supported by the present approach. (C) 2003 American Institute of Physics.