Theoretical estimates of the η6 bonding capability of buckminsterfullerene in transition metal complexes

✍ Scribed by Jimmy R. Rogers; Dennis S. Marynick

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 272 KB
• Volume: 205
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)89229-b

✦ Synopsis

In order to provide a quantitative description of the relative ability of C, to bond as an $ ligaud, arene exchange energies for tricarbonyl(arene)chromium systems were calculated using the method of partial retention of diatomic differential overlap (PRDDO). This represents the first theoretical estimate of the relative affinity of Cm as au q6 &and, aud results indicate that Cm is an inferior ligand compared to benzene. The arenes considered included benzene, chlorobenzene, pdifluorobenzene, and buckminsterfullerene. The exchange of benzene for C, as an arene ligand is calculated to require 19 kcal/mol, hut this can be. reduced by modifying the exchanging ligand. Rcduccd overlap from Cso hybrid orbitals is found to bc partly responsible for less favorable q6 bonding, which suggests that larger metals such as tungsten may be better able to bond in an @ fashion to C,.