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Issue 29, 2014
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Computational studies of the unusual water adduct [Cp2TiMe(OH2)]+: the roles of the solvent and the counterion

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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.

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

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Publication details

The article was received on 29 Jan 2014, accepted on 19 Mar 2014 and first published on 21 Mar 2014


Article type: Paper
DOI: 10.1039/C4DT00310A
Citation: Dalton Trans., 2014,43, 11195-11201
  • Open access: Creative Commons BY-NC license
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    Computational studies of the unusual water adduct [Cp2TiMe(OH2)]+: the roles of the solvent and the counterion

    J. Saßmannshausen, Dalton Trans., 2014, 43, 11195
    DOI: 10.1039/C4DT00310A

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