Аннотация
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).
Язык оригинала | английский |
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Страницы (с-по) | 1750-1756 |
Число страниц | 7 |
Журнал | Journal of Structural Chemistry |
Том | 60 |
Номер выпуска | 11 |
DOI | |
Состояние | Опубликовано - 1 нояб. 2019 |