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

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.

Grantor dc:publisher

University of North Texas

Year dc:date

2005

Author dc:creator

• Baba, Eduard

Contributors dc:contributor

• Cundari, Thomas R.
• Schwartz, Martin

• Carbenes (Methylene compounds)
• Heterocyclic compounds.
• Transition metals.
• carbenes
• N-heterocyclic carbene (NHC) complexes
• bonding
• hybridization
• computational chemistry

Statement dc:rights

• Public
• Copyright
• Baba, Eduard
• Copyright is held by the author, unless otherwise noted. All rights reserved.

Language dc:language

English

Identifier

oclc: 62099553
https://digital.library.unt.edu/ark:/67531/metadc4792/
ark: ark:/67531/metadc4792

OAI identifier oai:identifier

info:ark/67531/metadc4792