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Bonding Analysis of N‐Heterocyclic Carbene Tautomers and Phosphine Ligands in Transition‐Metal Complexes: A Theoretical Study
Open accessAbstract
DFT calculations at the BP86/TZ2P level were carried out to analyze quantitatively the metal–ligand bonding in transition‐metal complexes that contain imidazole (IMID), imidazol‐2‐ylidene (nNHC), or imidazol‐4‐ylidene (aNHC). The calculated complexes are [Cl 4 TM(L)] (TM=Ti, Zr, Hf), [(CO)5 TM(L)] (TM=Cr, Mo, W), [(CO)4 TM(L)] (TM=Fe, Ru, Os), and [ClTM(L)] (TM=Cu, Ag, Au). The relative energies of the free ligands increase in the order IMID<nNHC<aNHC. The energy levels of the carbon σ lone‐pair orbitals suggest the trend aNHC>nNHC>IMID for the donor strength, which is in agreement with the progression of the metal–ligand bond‐dissociation energy (BDE) for the three ligands for all metals of Groups 4, 6, 8, and 10. The electrostatic attraction can also be decisive in determining trends in ligand–metal bond strength. The comparison of the results of energy decomposition analysis for the Group 6 complexes [(CO)5 TM(L)] (L=nNHC, aNHC, IMID) with phosphine complexes (L=PMe 3 and PCl 3) shows that the phosphine ligands are weaker σ donors and better π acceptors than the NHC tautomers nNHC, aNHC, and IMID.
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te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
Sundberg, R. J., & Martin, R. B. (1974) · Chemical Reviews · doi:10.1021/cr60290a003 · Cited by 1,147
Cited by
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Schuster, O., Yang, L., Raubenheimer, H. G., & Albrecht, M. (2009) · Chemical Reviews · doi:10.1021/cr8005087 · Cited by 1,074
Beyond click chemistry – supramolecular interactions of 1,2,3-triazoles
Schulze, B., & Schubert, U. S. (2014) · Chemical Society Reviews · doi:10.1039/c3cs60386e · Cited by 799
Understanding the M (NHC) (NHC = N-heterocyclic carbene) bond
Jacobsen, H., Correa, A., Poater, A., Costabile, C., & Cavallo, L. (2009) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2008.06.006 · Cited by 744
Zhao, L., von Hopffgarten, M., Andrada, D. M., & Frenking, G. (2018) · WIREs Computational Molecular Science · doi:10.1002/wcms.1345 · Cited by 521
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Metadata
- Authors
- Tonner, R., Heydenrych, G., & Frenking, G.
- Venue
- Chemistry – An Asian Journal
- Publisher
- Wiley
- Published
- 2007-11-27
- Volume
- 2
- Issue
- 12
- Pages
- 1555-1567
- ISSN
- 1861-471X (ISSN-L)
- 1861-4728
- OpenAlex
- W2151902009
- Cited by
- 244
- References
- 2
- FWCI
- 10.01
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Tonner, R., Heydenrych, G., & Frenking, G. (2007). Bonding Analysis of N‐Heterocyclic Carbene Tautomers and Phosphine Ligands in Transition‐Metal Complexes: A Theoretical Study. Chemistry – An Asian Journal. https://doi.org/10.1002/asia.200700235
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