Start » Publications

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

Louis J Farrugia, Cameron Evans, Marcus Tegel

WestCHEM, Department of Chemistry, University of Glasgow, Scotland.

Journal Article: The Journal of Physical Chemistry A (impact factor: 2.9). 07/2006; 110(25):7952-61. DOI: 10.1021/jp061846d

Abstract

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[CH(2)](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.

Source: PubMed

Comments on this publication

ResearchGate members can add comments. Sign up now and post your comment!

Similar publications

Data provided are for informational purposes only. Although carefully collected, accuracy cannot be guaranteed. The impact factor represents a rough estimation of the journal's impact factor and does not reflect the actual current impact factor. Publisher conditions are provided by RoMEO. Differing provisions from the publisher's actual policy or licence agreement may be applicable.

Science & Research Jobs

View jobs

Keywords

bond path
 
central C(alpha)
 
charge density
 
conjunction
 
experimental topological properties
 
Fe
 
Fe atom
 
High-resolution X-ray diffraction data
 
source function
 
TMM ligand