eprintid: 1469461
rev_number: 25
eprint_status: archive
userid: 608
dir: disk0/01/46/94/61
datestamp: 2015-07-15 08:13:39
lastmod: 2024-07-15 10:29:25
status_changed: 2015-07-15 08:13:39
type: article
metadata_visibility: show
item_issues_count: 0
creators_name: Saßmannshausen, Jörg
title: Computational studies of the unusual water adduct [Cp2TiMe(OH2)](+): the roles of the solvent and the counterion
ispublished: pub
divisions: UCL
divisions: A01
divisions: B04
divisions: C06
note: 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.
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.
date: 2014-08-07
official_url: http://dx.doi.org/10.1039/c4dt00310a
oa_status: green
full_text_type: pub
language: eng
primo: open
primo_central: open_green
verified: verified_manual
elements_source: PubMed
elements_id: 971895
doi: 10.1039/c4dt00310a
lyricists_name: Saßmannshausen, Jorg
lyricists_id: JSASS20
full_text_status: public
publication: Dalton Transactions
volume: 43
number: 29
pagerange: 11195 - 11201
event_location: England
issn: 1477-9226
citation:        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 <https://doi.org/10.1039/c4dt00310a>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/1469461/1/c4dt00310a.pdf