Saßmannshausen, Jörg;
(2014)
Computational studies of the unusual water adduct [Cp2TiMe(OH2)](+): the roles of the solvent and the counterion.
Dalton Transactions
, 43
(29)
11195 - 11201.
10.1039/c4dt00310a.
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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.
| Type: | Article |
|---|---|
| Title: | Computational studies of the unusual water adduct [Cp2TiMe(OH2)](+): the roles of the solvent and the counterion |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c4dt00310a |
| Publisher version: | http://dx.doi.org/10.1039/c4dt00310a |
| Language: | English |
| Additional information: | This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by-nc/3.0/), which permits use, distribution, and reproduction in any medium, provided that that reuse is restricted to non-commercial purposes, i.e. research or educational use, and the original work is properly cited. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1469461 |
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