Chemical bonds without "chemical bonding"? A combined experimental and theoretical charge density study on an iron trimethylenemethane complex.
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.
Farrugia
Louis J
LJ
WestCHEM, Department of Chemistry, University of Glasgow, Scotland. louis@chem.gla.ac.uk
Evans
Cameron
C
Tegel
Marcus
M
D005290:Ferric Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D008956:Models, Chemical; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D014961:X-Ray Diffraction
D005290:Ferric Compounds; D009942:Organometallic Compounds