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Strengths of different Lewis bases in stabilizing titanium fluorides: A theoretical insight

S. Dutta,T. Mondal,Sriman De,Kamal Rudra,Debasis Koley

Published 2019 in Inorganica Chimica Acta

ABSTRACT

Abstract Detailed investigations of the electronic structure and bonding scenario in various cis-TiF4D2 and [TiF5D]– (D = neutral donor ligand) complexes have been presented using computational methods (R-M06-L/6-311++G(d,p)//R-M06-L/6-311 + G(d)). We have also computed the formation energies of these complexes for different reaction routes in the gas phase and acetonitrile solvent medium. The donor-acceptor nature of the Ti D1 and Ti D2 bonds in the cis-TiF4D2 complexes are confirmed by QTAIM calculations. Moreover, EDA-NOCV analysis was performed to gain better insight into the bonding situation in this class of complexes and also to obtain a relative scale of both intrinsic and overall Lewis basicity for the ligands, considering TiF4 as reference Lewis acid. The calculations reveal that with respect to TiF4, abnormal N-heterocyclic carbene (aNHC) exhibits both overall and intrinsically strongest Lewis basicity, whereas intrinsically and overall weakest Lewis basicity are shown by CO and AsH3, respectively. Furthermore, the isomerism of mixed chloro and fluoro titanium complexes supported by neutral ligands is extensively studied to shed light on the dependence of the relative stabilities of these isomers on intrinsic Lewis base strength of the ligands.

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