Chemical bonds without "chemical bonding"? A combined experimental and theoretical charge density study on an iron trimethylenemethane complex

被引：150

作者：

Farrugia, Louis J. ^{[1
]}

Evans, Cameron ^{[1
]}

Tegel, Marcus ^{[1
]}

机构：

[1] Univ Glasgow, Dept Chem, WestCHEM, Glasgow G12 8QQ, Lanark, Scotland

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 25期

关键词：

D O I：

10.1021/jp061846d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

High-resolution X-ray diffraction data, in conjunction with DFT(B3LYP) quantum calculations, have been used in a QTAIM analysis of the charge density in the trimethylenemethane (TMM) complex Fe(eta(4)-C{CH2}(3))-(CO)(3). The agreement between the theoretical and experimental topological properties is excellent. Only one bond path is observed between the TMM ligand and the Fe atom, from the central C-alpha atom. However, much evidence, including from the delocalization indices and the source function, suggests that there is a strong chemical interaction between the Fe and C-beta atoms, despite the formal lack of chemical bonding according to QTAIM.

引用

页码：7952 / 7961

页数：10

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