South African Journal of Chemistry
On-line version ISSN 1996-840X
Print version ISSN 0379-4350
CONRADIE, Jeanet. A DFT and NBO analysis of the bonding in titanocenyl complexes containing a five-membered L,L'-cyclic ligand: L,L' = O,O'; S,S' or Se,Se'. S.Afr.j.chem. (Online) [online]. 2010, vol.63, pp.65-71. ISSN 1996-840X.
An NBO analysis of the electron distribution in the DFT-optimized geometries of different Cp2TiIV(L,L'-BID) complexes with L,L'-BID = dioxolene, dithiolene or diselenolene, showed that a large degree of folding along the L...L axis is needed for sufficient Ti←L π-donation. The out of plane folding for maximum Ti←L π donation increases with larger Ti-L bond lengths: Cp2TiIV(O,O'-BID) (~35 °) < Cp2TiIV(S,S'-BID) (47 ° average) < Cp2TiIV(Se,Se'-BID) (50 ° average).
Keywords : Gaussian; NBO; titanocene.