A density functional theory study of bridging and terminal oxotitanium(IV) oligomeric and polymeric linear titanoxanes

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• 作者：F. Mercuri ; A. Sgamellotti and N. Re
• 关键词：Key words ;   ; Titanoxanes &#8211 ; Extended systems &#8211 ; Density functional calculations &#8211 ; Electronic structure &#8211 ; Band structure
• 刊名：Theoretical Chemistry Accounts ; Theory ; Computation ; and Modeling (Theoretica Chimica Acta)
• 出版时间：July 2002
• 出版年：2002
• 期刊代码：108_1432-881X
• 类别：ph
• 卷：108
• 期：1
• 页码：46-52
• 数据来源：sp

摘要

 This work deals with theoretical investigations on the oxygen–transition metal bond in systems containing linear chains of Ti–O units. From an experimental point of view, in the recent past a number of systems containing linearly arranged Ti–O units were synthesized, in which the Ti atom is complexed with Schiff bases such as acacen and salen. The theoretical study presented here has been carried out applying the density functional theory to model compounds of these systems, in order to shed light on the interactions between the transition metal and oxygen. Calculations have been performed on Ti–O oligomers (dimers, trimers and tetramers) by means of density functional theory at the gradient-corrected level of theory, optimizing the molecular geometries. Calculations have also been performed on linear polymers of the same systems, applying periodic boundary conditions, in order to compare the results with those of oligomeric analogues.