Computational studies of the unusual water adduct [Cp2TiMe(OH2)]+: the roles of the solvent and the counterion

Abstract

The recently reported cationic titanocene complex [Cp₂TiMe(OH₂)]⁺ was subjected to detailed computational studies using density functional theory (DFT). The calculated NMR spectra revealed the importance of including the anion and the solvent (CD₂Cl₂) in order to calculate spectra which were in good agreement with the experimental data. Specifically, two organic solvent molecules were required to coordinate to the two hydrogens of the bound OH₂ in order to achieve such agreement. Further elaboration of the role of the solvent led to Bader's QTAIM and natural bond order calculations. The zirconocene complex [Cp₂ZrMe(OH₂)]⁺ was simulated for comparison.