Journal
JOURNAL OF ORGANOMETALLIC CHEMISTRY
Volume 690, Issue 24-25, Pages 6178-6204Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jorganchem.2005.08.054
Keywords
bonding analysis; energy decomposition analysis (EDA); charge decomposition analysis (CDA); Dewar-Chatt-Duncanson model; bond strength
Categories
Ask authors/readers for more resources
In this work, we summarize recent theoretical studies of our groups in which modern quantum chemical methods are used to gain insight into the nature of metal-ligand interactions in Fischer- and Schrock-type carbene complexes. It is shown that with the help of charge- and energy-partitioning techniques it is possible to build a bridge between heuristic bonding models and the physical mechanism which leads to a chemical bond. Questions about the bonding situation which in the past were often controversially discussed because of vaguely defined concepts may be addressed in terms of well defined quantum chemical expressions. The results of the partitioning analyses show that Fischer and Schrock carbenes exhibit different bonding situations, which are clearly revealed by the calculated data. The contributions of the electrostatic and the orbital interaction are estimated and the strength of the sigma donor and pi acceptor bonding in Fischer complexes are discussed. We also discuss the bonding situation in complexes with N,N-heterocyclic carbene ligands. (c) 2005 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available