Issue 29, 2014

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
29 Jan 2014
Accepted
19 Mar 2014
First published
21 Mar 2014
This article is Open Access
Creative Commons BY-NC license

Dalton Trans., 2014,43, 11195-11201

Author version available

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

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements