Chemical bonding in transition metal carbene complexes |
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| Affiliation: | 1. Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Strasse, D-35032 Marburg, Germany;2. Institut de Química Computacional and Department de Química, Universitat de Girona, E-17071 Girona, Catalonia, Spain;1. Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Str 2+4, 14195 Berlin, Germany;2. State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing 210009, China;3. Department of Pharmaceutical Chemistry, Institute of Pharmacy, University of Innsbruck, Innrain 80/82, 6020 Innsbruck, Austria;1. The State Key Lab of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China;2. Cui Qing, School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China;3. Department of Chemistry and Chemical Engineering, Royal Military College of Canada, Kingston, Ontario, Canada;1. Jilin Province Key Laboratory of Organic Functional Molecular Design & Synthesis, Northeast Normal University, Changchun 130024, China |
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| 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. |
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