Electron delocalization and bond formation under the ELF framework
Electron delocalization and bond formation under the ELF framework
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DOI：
10.1007/s00214-010-0828-1
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发表时间：
2011-03-01
影响因子：
1.7
通讯作者：
Recio, J. M.
中科院分区：
文献类型：
--
作者：
Contreras-Garcia, J.;Recio, J. M.
提供了电子局域化函数（ELF）与成键时电子离域之间关系的第一种方法。我们从第一原理的ELF在键临界点的能力，作为一个指数的电子重组参与化学键。同时，这个指数，我们称之为ELF离域指数（EDI），构成了一个很好的衡量电子离域。我们将展示如何核心的ELF是成比例的威伯格指数下的价键方法。这种关系将被利用的一些代表性的例子，电子数据交换是能够确定债券形成的阶段。此外，已发现EDI中的最大值沿着该过程与分子平衡构型相关，从而允许在ELF方面为共价化合物的稳定结构制定“最大定位原理”。
A first approach to the relationship between the electron localization function (ELF) and electronic delocalization upon bond formation is provided. We show from first principles the ability of ELF at the bond critical points to act as an index of the electron reorganization involved in chemical bonding. Simultaneously, this index, that we shall call ELF delocalization index (EDI), constitutes a good measure of electron delocalization. We will show how the core of ELF is proportional to the Wiberg index under the valence bond approach. This relationship will be exploited for some representative examples where EDI is able to identify the stages of bond formation. Furthermore, a maximum in EDI along this process has been found to correlate with the molecular equilibrium configuration, allowing for a formulation of a "maximal localization principle" for the stable structure of covalent compounds in terms of ELF.