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• W2117011111 abstract "Abstract To gain insights into the trends in metal–metal multiple bonding among the Group 6 elements, density functional theory has been employed in combination with multiconfigurational methods (CASSCF and CASPT2) to investigate a selection of bimetallic, multiply bonded compounds. For the compound [Ar‐MM‐Ar] (Ar=2,6‐(C 6 H 5 ) 2 ‐C 6 H 3 , M=Cr, Mo, W) the effect of the Ar ligand on the M 2 core has been compared with the analogous [Ph‐MM‐Ph] (Ph=phenyl, M=Cr, Mo, W) compounds. A set of [M 2 (dpa) 4 ] (dpa=2,2′‐dipyridylamide, M=Cr, Mo, W, U) compounds has also been investigated. All of the compounds studied here show important multiconfigurational behavior. For the Mo 2 and W 2 compounds, the σ 2 π 4 δ 2 configuration dominates the ground‐state wavefunction, contributing at least 75 %. The Cr 2 compounds show a more nuanced electronic structure, with many configurations contributing to the ground state. For the Cr, Mo, and W compounds the electronic absorption spectra have been studied, combining density functional theory and multireference methods to make absorption feature assignments. In all cases, the main features observed in the visible spectra may be assigned as charge‐transfer bands. For all compounds investigated the Mayer bond order (MBO) and the effective bond order (EBO) were calculated by density functional theory and CASSCF methods, respectively. The MBO and EBO values share a similar trend toward higher values at shorter normalized metal–metal bond lengths." @default.
• W2117011111 created "2016-06-24" @default.
• W2117011111 creator A5009009118 @default.
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• W2117011111 creator A5062631568 @default.
• W2117011111 creator A5077394535 @default.
• W2117011111 creator A5084896370 @default.
• W2117011111 date "2012-01-11" @default.
• W2117011111 modified "2023-10-18" @default.
• W2117011111 title "Assessing Metal-Metal Multiple Bonds in CrCr, MoMo, and WW Compounds and a Hypothetical UU Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods" @default.
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• W2117011111 doi "https://doi.org/10.1002/chem.201103096" @default.
• W2117011111 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22237933" @default.
• W2117011111 hasPublicationYear "2012" @default.
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