Article ID Journal Published Year Pages File Type
1326133 Journal of Organometallic Chemistry 2005 27 Pages PDF
Abstract

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 σ donor and π acceptor bonding in Fischer complexes are discussed. We also discuss the bonding situation in complexes with N,N-heterocyclic carbene ligands.

Graphical abstractThe nature of the chemical bonding in Fischer- and Schrock-type carbene complexes as well as in complexes with N,N-heterocyclic carbene ligands has been analyzed with charge- and energy-partitioning methods.Figure optionsDownload full-size imageDownload as PowerPoint slide

Related Topics
Physical Sciences and Engineering Chemistry Inorganic Chemistry
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