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Type: Journal article
Title: A systematic density functional theory study of the complete de-ligation of Ru₃(CO)₁₂
Other Titles: A systematic density functional theory study of the complete de-ligation of Ru(3)(CO)(12)
Author: White, R.
Bennett, T.
Golovko, V.
Andersson, G.G.
Metha, G.F.
Citation: ChemistrySelect, 2016; 1(6):1163-1167
Publisher: Wiley-VCH
Issue Date: 2016
ISSN: 2365-6549
Statement of
Reuben White, Trystan Bennett, Vladimir Golovko, Gunther G. Andersson, and Gregory F. Metha
Abstract: Ru3(CO)12 was systematically de-ligated computationally and the energetic minima for all structures were calculated using density functional theory at the M06/SDD/cc-pvdz level of theory. The lowest energy electronic configuration of the clusters Ru3(CO)12 to Ru3(CO)3 was found to be a singlet state, while for Ru3(CO)2, Ru3(CO)1 and Ru3 the minimum spin state was predicted to be quintet, septet, and nonet, respectively. The CO binding energies for all structures was found to increase approximately linearly with de-ligation from Ru3(CO)12 to Ru3(CO)5, whereupon the binding energy decreased from this structure to Ru3CO. The average bond length of terminally bound CO ligands on each cluster was found to be larger than free carbon monoxide in all cases, and increased from 1.147 Å for Ru3(CO)12, to 1.161 Å for Ru3CO.
Keywords: atomically precise clusters; Ru₃CO₁₂; triruthenium dodecacarbonyl; ruthenium clusters; carbon monoxide ligands; de-ligation; density functional theory
Description: First published: 1 May 2016
Rights: © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
DOI: 10.1002/slct.201600082
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Chemistry and Physics publications

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