Comparison of extended-Hückel and ab initio calculations in predicting the hapticity of benzene in silica-supported NiI complexes

✍ Scribed by Jean-Michel Garrot; Christine Lepetit; Michel Che

• Book ID: 103997546
• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 474 KB
• Volume: 107
• Category: Article
• ISSN: 1381-1169
• DOI: 10.1016/1381-1169(95)00169-7

✦ Synopsis

Extended Hiickel and ab initio calculations based on the density functional theory were carried out onto the model complexes [(benzene)Nil(OH)3] 2 and [(benzene)Ni~(OH)(OH2)~] in order to investigate the bonding mode of benzene to silicasupported Ni 1 ions. In these model complexes, the contribution of the silica support is restricted to hydroxyl groups or water molecules. Both calculation methods are consistent in predicting an ~2-coordination of benzene that was previously observed by infrared spectroscopy. The calculations allow a better geometrical description of the stable dihaptobenzene complexes and are discussed in terms of interaction of molecular orbitals.