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Oct 13, 2015Article Details
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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’
Abstract
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) < Cp2>TiIV(Se,Se’-BID) (50° average).
Keywords: Gaussian, NBO, Titanocene
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