Comparative Theoretical Study of N-Heterocyclic Carbenes and Other Ligands Bound to AuI

The bonding strength of N‐heterocyclic carbene (NHC) ligands to a neutral AuCl test moiety are compared to that of several phosphanes and other ligands. Of the ligands studied, the NHCs clearly form the strongest bonds to AuCl. A simplified triangular CN2 model is also introduced for the NHCs. Kvant...

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Bibliographic Details
Published in:Chemistry, an Asian journal an Asian journal, 2006-10, Vol.1 (4), p.623-628
Main Authors: Pyykkö, Pekka, Runeberg, Nino
Format: Article
Language:eng ; jpn
Subjects:
carbenes
coordination chemistry
cyclopropenylidenes
gold
Lewis bases
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Summary:The bonding strength of N‐heterocyclic carbene (NHC) ligands to a neutral AuCl test moiety are compared to that of several phosphanes and other ligands. Of the ligands studied, the NHCs clearly form the strongest bonds to AuCl. A simplified triangular CN2 model is also introduced for the NHCs. Kvantkemiska beräkningar visar att N‐heterocykliska karbener (NHC) bildar starkt bundna komplex med AuI. I vår jämförelse av ett antal typiska ligander bundna till AuCl, uppvisar NHC den klart största bindningsstyrkan. Vi presenterar CN2 som en förenklad model för NHC, och använder den för att i detalj analysera bindningen till AuCl. Gold bonds: N‐heterocyclic carbenes (NHCs) bind to AuCl and Au+ more strongly than several other ligands such as phosphanes. The ligand behavior of NHCs can also be modeled with diazocyclopropene (CN2, shown) and cyclopropenylidene.
ISSN:1861-4728
1861-471X
DOI:10.1002/asia.200600181