Resumo

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 Cp₂Ti^IV(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: Cp₂Ti^IV(O,O'-BID) (~35 °) < Cp₂Ti^IV(S,S'-BID) (47 ° average) < Cp₂Ti^IV(Se,Se'-BID) (50 ° average).

Palavras-chave : Gaussian; NBO; titanocene.

        · texto em Inglês     · Inglês ( pdf )