Barnett, S;
Allan, D;
Gutmann, M;
Cockcroft, JK;
Mai, VH;
Aliev, AE;
Sassmannshausen, J;
(2019)
Combined high resolution X-ray and DFT Bader analysis to reveal a proposed Ru-H....Si interaction in Cp(IPr)Ru(H)(2)SiH(Ph)Cl.
Inorganica Chimica Acta
, 488
pp. 292-298.
10.1016/j.ica.2019.01.034.
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Abstract
The compound Cp(IPr)Ru(H)2SiH(Ph)Cl (IPr = 1,3-bis(2,6-diisopropylphenyl)-imidazol-2-ylidene) (1) was subject to low temperature (30 K), high resolution X-ray structural analysis to obtain a high quality electron density map. This map was subject to a Bader analysis to ascertain the possibility of a Ru–H⋯Si interaction. For comparison, DFT calculations employing the well known B3LYP functional in conjunction with a triple zeta basis set was employed. Thus, we not only report the results of a possible Ru–H⋯Si interaction but also benchmark the use of the employed level of theory against experimental results.
| Type: | Article |
|---|---|
| Title: | Combined high resolution X-ray and DFT Bader analysis to reveal a proposed Ru-H....Si interaction in Cp(IPr)Ru(H)(2)SiH(Ph)Cl |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.ica.2019.01.034 |
| Publisher version: | http://doi.org/10.1016/j.ica.2019.01.034 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10072137 |
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