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- W774865503 abstract "There is significant interest in the catalytic properties of substituted iridium carbonyl clusters but little thermodynamic information available characterizing them. The low-energy isomers of Irx(PH3)y(CO)z (x = 1, 2, 4) were investigated with density functional theory and correlated molecular orbital theory at the coupled cluster CCSD(T) level. The relative energies and ligand dissociation energies were calculated. Differences in relative energies are consequences of both electronic and steric effects of the phosphines and carbonyls. The calculations predict three fundamental structural types for Ir2(PH3)y(CO)z: C2v, C2, and D3d. Ten exchange–correlation functionals were used for the ligand dissociation energy calculations in addition to CCSD(T) for the smaller clusters. The ωB97X-D functional gave the most consistent ligand dissociation energies as compared with the CCSD(T) benchmark calculations, and, so it was used to predict the dissociation energies for larger clusters when CCSD(T) calculations were infeasible. The dissociation energies characteristic of Ir4(PH3)y(CO)z were in the range of ∼30 to ∼60 kcal/mol. Dissociation of a bridging ligand often involved a hydrogen atom transfer from a phosphine to a coordinatively unsaturated iridium atom and a phosphine converting from a bridging site to an equatorial site. The products of such reactions are predicted to have lower relative energies than other isomers. Phosphines act as σ-electron donors, and there is a trend of an increase in carbonyl ligand dissociation energies as more phosphines are substituted in the small clusters." @default.
- W774865503 created "2016-06-24" @default.
- W774865503 creator A5001535236 @default.
- W774865503 creator A5069459050 @default.
- W774865503 creator A5088235380 @default.
- W774865503 creator A5089126712 @default.
- W774865503 date "2015-10-01" @default.
- W774865503 modified "2023-09-26" @default.
- W774865503 title "Structures, relative energies, and ligand dissociation energies of iridium carbonyl phosphine clusters" @default.
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- W774865503 doi "https://doi.org/10.1016/j.comptc.2015.06.025" @default.
- W774865503 hasPublicationYear "2015" @default.
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