Molecular orbital calculations on transition metal complexes. Part XIII. Ground states and bonding in 3d5 bis-benzene complexes

✍ Scribed by D.W. Clack; W. Smith

• Publisher: Elsevier Science
• Year: 1976
• Tongue: English
• Weight: 507 KB
• Volume: 20
• Category: Article
• ISSN: 0020-1693
• DOI: 10.1016/s0020-1693(00)94097-0

✦ Synopsis

INDO SCF Molecular orbital results are reported for the bis-benzene complexes V(&,H&, G(CeH& and [Cr(Ce,He)2/'. In contrast to the 'Ezg and 6A1s ground states previously obtained for the closely related fenicenium and manganocene, a 'A I gground electronic conftguration is computed for V(I(cgH& and [Cr(C6H6)]', in complete agreement with the known ground states of these species. An analysis of the charge distribution in these complexes convincingly shows the synergic nature of their bonding. The spin distribution in the paramagnetic complexes, and the electronic relaxation which occurs on ionisation of a(ceH.& are also discussed.