The Nature of Halogen Dependence of 103Rh NMR Chemical Shift in Complex Anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I)
| Autor: | Irina V. Mirzaeva, Svetlana G. Kozlova |
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| Rok vydání: | 2019 |
| Předmět: |
Solid-state physics
Chemistry Chemical shift 010402 general chemistry 010403 inorganic & nuclear chemistry 01 natural sciences 0104 chemical sciences Inorganic Chemistry Crystallography Atomic orbital Chemical bond Halogen Materials Chemistry Nmr shielding Physical and Theoretical Chemistry Electronic systems Lone pair |
| Zdroj: | Journal of Structural Chemistry. 60:1750-1756 |
| ISSN: | 1573-8779 0022-4766 |
| Popis: | DFT calculations within the two-component quasirelativistic approach and further analysis of 103Rh NMR shielding (including the natural bond orbitals method) in a series of flat-square complex anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I) are used to determine the role of relativistic spin-orbit effects in 103Rh NMR shielding in these systems. Electron delocalization observed in these complexes provides the possibility of relativistic spin-orbit effects but complicates the interpretation of 103Rh NMR shielding in terms of chemically meaningful fragments of electronic system (lone pairs, chemical bonds). |
| Databáze: | OpenAIRE |
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