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| Title
| - Quantifying the Donor−Acceptor Properties of Carbon Monoxide and Its Carbo-mer Using ELF Analysis
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| Abstract
| - The coordinating properties to Ni of CO and its carbo-mer C3O are theoretically compared. CO and C3O are shown to act essentially as π-accepting ligands, while the Ni−C3O bond is stronger than the Ni−CO counterpart.
- The coordinating properties to nickel of CO and its carbo-mer C3O are compared on the basis of computational studies of Ni(CO)4 and Ni(C3O)(CO)3. The Ni−C3O bond is predicted to be stronger than the corresponding Ni−CO bond. Electron localization function (ELF) and atoms-in-molecules (AIM) analyses are used to estimate the donation and back-donation contributions to the net charge transfer involved in the corresponding nickel complexes of CO and C3O. The σ-donating and π-accepting properties for C3O toward Ni(CO)3 are slightly stronger than for its CO parent. In both cases, however, π-back-donation is the major electron transfer process.
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| - Donor−Acceptor Properties of Carbon Monoxide and Its Carbo-mer
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