oa South African Journal of Chemistry - 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' : research article

Volume 63, Issue 1
  • ISSN : 0379-4350



An NBO analysis of the electron distribution in the DFT-optimized geometries of different CpTiIV(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 -donation. The out of plane folding for maximum Ti←L donation increases with larger Ti-L bond lengths : CpTiIV(O,O'-BID) (~35 °) < CpTiIV(S,S'-BID) (47 ° average) < CpTiIV(Se,Se'-BID) (50 ° average).

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