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• W2063061750 abstract "“Ab initio” calculations have been performed on the model systems Fe(CO)2(PH3)2(η2-CO2), Fe(CO)2(PH3)2(η2-COS), Fe(CO)2(PH3)2(η2-CS2) in order to investigate the nature and energetics of the interaction between iron and CO2, COS, CS. The results suggest that the main bonding interaction between the fragment Fe(CO)2(PH3)2 and the unsaturated molecule is the π-back-donation from the transition metal to the π-acceptor ligand and that the strength of the coordination bond increases in the order CO2 < COS < CS2. Partial geometry optimizations obtained by gradient calculations show that carbonyl sulphide prefers the η2-C,S rather than the η2-C,O coordination mode because of the increased π-back-donation. The study of the system Fe(PH3)4(η2-CO2) reveals that the presence of donor ligands, such as phosphine, by increasing the electronic population at the metal centre, enhances the π-back-donation and thus the strength of the interaction." @default.
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• W2063061750 date "1987-09-01" @default.
• W2063061750 modified "2023-10-06" @default.
• W2063061750 title "Study of the interaction between iron(0) and carbon dioxide, carbonyl sulphide and carbon disulphide: “ab initio” calculations on the model compounds Fe(CO)2(PH3)2(η2-CO2), Fe(CO)2(PH3)2(η2-COS), Fe(CO)2(PH3)2(η2-CS2), and Fe(PH3)4(η2-CO2)" @default.
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• W2063061750 doi "https://doi.org/10.1016/0022-328x(87)85134-3" @default.
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