N-Heterocyclic Carbenes of the Late Transition Metals: A Computational and Structural Database Study

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A computational chemistry analysis combined with a crystallographic database study of the bonding in late transition metal N-heterocyclic carbene (NHC) complexes is reported. The results illustrate a metal-carbon bond for these complexes, approximately 4% shorter than that of a M-C single bond found in metal alkyl complexes. As a consequence of this result, two hypotheses are investigated. The first hypothesis explores the possibility of multiple-bond character in the metal-carbon linkage of the NHC complex, and the second, considers the change in the hybridization of the carbenoid carbon to incorporate more p character. The latter hypothesis is supported by the results. ... continued below

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Baba, Eduard May 2005.

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  • Baba, Eduard

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A computational chemistry analysis combined with a crystallographic database study of the bonding in late transition metal N-heterocyclic carbene (NHC) complexes is reported. The results illustrate a metal-carbon bond for these complexes, approximately 4% shorter than that of a M-C single bond found in metal alkyl complexes. As a consequence of this result, two hypotheses are investigated. The first hypothesis explores the possibility of multiple-bond character in the metal-carbon linkage of the NHC complex, and the second, considers the change in the hybridization of the carbenoid carbon to incorporate more p character. The latter hypothesis is supported by the results. Analysis of these complexes using the natural bond orbital method evinces NHC ligands possessing trans influence.

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  • May 2005

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  • Feb. 15, 2008, 4:07 p.m.

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  • Dec. 16, 2008, 10:11 a.m.

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Baba, Eduard. N-Heterocyclic Carbenes of the Late Transition Metals: A Computational and Structural Database Study, thesis, May 2005; Denton, Texas. (digital.library.unt.edu/ark:/67531/metadc4792/: accessed September 25, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; .