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Combined high resolution X-ray and DFT Bader analysis to reveal a proposed Ru–H⋯Si interaction in Cp(IPr)Ru(H)2SiH(Ph)Cl

DOI: 10.1016/j.ica.2019.01.034 DOI Help

Authors: S. Barnett (Diamond Light Source) , D. Allan (Diamond Light Source) , M. Gutmann (ISIS Facility) , J. K. Cockcroft (University College London) , V. H. Mai (Brock University) , A. E. Aliev (University College London) , J. Sassmannshausen (University College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Inorganica Chimica Acta , VOL 488 , PAGES 292 - 298

State: Published (Approved)
Published: March 2019
Diamond Proposal Number(s): 18735

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.

Subject Areas: Chemistry

Instruments: I19-Small Molecule Single Crystal Diffraction