A Systematic Density Functional Theory Study of the Complete De–ligation of Ru3(CO)12

Reuben White; Trystan Bennett; Vladimir Golovko; Gunther Andersson; Gregory Metha

doi:10.1002/slct.201600082

A Systematic Density Functional Theory Study of the Complete De–ligation of Ru3(CO)12

Reuben White, Trystan Bennett, Vladimir Golovko, Gunther Andersson, Gregory Metha

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7 Citations (Scopus)

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.

Original language	English
Pages (from-to)	1163-1167
Number of pages	5
Journal	ChemistrySelect
Volume	1
Issue number	6
DOIs	https://doi.org/10.1002/slct.201600082
Publication status	Published - 1 May 2016

Keywords

Ru CO
atomically precise clusters
carbon monoxide ligands
de-ligation
density functional theory
ruthenium clusters
triruthenium dodecacarbonyl

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10.1002/slct.201600082

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title = "A Systematic Density Functional Theory Study of the Complete De–ligation of Ru3(CO)12",

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 {\AA} for Ru3(CO)12, to 1.161 {\AA} for Ru3CO.",

keywords = "Ru CO, atomically precise clusters, carbon monoxide ligands, de-ligation, density functional theory, ruthenium clusters, triruthenium dodecacarbonyl",

author = "Reuben White and Trystan Bennett and Vladimir Golovko and Gunther Andersson and Gregory Metha",

year = "2016",

month = may,

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AU - White, Reuben

AU - Bennett, Trystan

AU - Golovko, Vladimir

AU - Andersson, Gunther

AU - Metha, Gregory

PY - 2016/5/1

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N2 - 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.

AB - 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.

KW - Ru CO

KW - atomically precise clusters

KW - carbon monoxide ligands

KW - de-ligation

KW - density functional theory

KW - ruthenium clusters

KW - triruthenium dodecacarbonyl

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DO - 10.1002/slct.201600082

M3 - Article

SN - 2365-6549

VL - 1

SP - 1163

EP - 1167

JO - ChemistrySelect

JF - ChemistrySelect

IS - 6

ER -

A Systematic Density Functional Theory Study of the Complete De–ligation of Ru3(CO)12

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Keywords

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