The nature of M-O bond in MOX4 compounds (M = Os, Ru; X = F, Cl, Br, I)

被引：6
|
作者：
Sundberg, MR
Ponec, R
机构：
[1] Univ Helsinki, Dept Chem, FIN-00014 Helsinki, Finland
[2] Acad Sci Czech Republ, Inst Chem Proc Fundamentals, CR-16502 Prague, Czech Republic
来源：
INORGANICA CHIMICA ACTA | 2006年 / 359卷 / 03期
关键词：
chemical bonding; osmium; ruthenium; fermi hole; AIM; NBO;
D O I：
10.1016/j.ica.2005.06.054
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The nature of M-O bond in MOX4 compounds (where M = Ru or Os and X = F, Cl, Br or I) was analyzed by density functional theory methods at the BP86/LANL2DZ level of theory. The obtained charge density was analyzed by Fermi hole analysis, natural bond order (NBO) analysis and atoms-in-molecules (AIM)-based methods. The M-O bond is essentially a triple bond, although strongly polarized. The clearest differences in bonding between the Ru and Os compounds can be found in the M-O sigma T bonds, where in the Os compounds we find more charge density resting close to O. (c) 2005 Elsevier B.V. All rights reserved.
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收藏
页码：899 / 906
页数：8
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