Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417143 | Journal of Molecular Structure: THEOCHEM | 2009 | 7 Pages |
Abstract
A DFT computational study is performed on different Cp2TiIV(L,Lâ²-BID) complexes with L,Lâ²-BID = dioxolene, dithiolene or diselenolene. A fragment analysis of the titanocene-ligand bonding in the DFT optimized geometries showed that out of plane folding for maximum Ti â L Ï donation increases Cp2TiIV(O,Oâ²-BID) (â¼35°) < Cp2TiIV(S,Sâ²-BID) (43-49°) < Cp2TiIV(Se,Seâ²-BID) (48-53°).
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jeanet Conradie,