Localized-orbital locator (LOL) profiles of chemical bonding

被引:342
作者
Jacobsen, Heiko [1 ]
机构
[1] KemKom, D-25917 Leck, Nordfriesland, Germany
来源
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 2008年 / 86卷 / 07期
关键词
chemical bonding; kinetic-energy density; localized-electron locator; VSEPR theory;
D O I
10.1139/V08-052
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We examine a recently introduced descriptor of chemical bonding, the localized-orbital locator (LOL), which is based on the kinetic-energy density (tau). Examples are presented for prototypical chemical bonds, such as single, double, and triple bonds, for bonding in transition metal complexes, for three-center two-electron bonds, as well as for hypervalent molecules. The topology of LOL is analyzed in terms of (3,-3) attractors (Gamma). The influence of core electrons for chemical bonding is investigated, and a LOL-VSEPR (valence shell electron pair repulstion) relationship is established. Further, we compare LOL to the related electron localization function (ELF).
引用
收藏
页码:695 / 702
页数:8
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