Enviar artigo por via de e-mail The Nature of Halogen Dependence of 103Rh NMR Chemical Shift in Complex Anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I)
- Autores: Mirzaeva I.V.1,2, Kozlova S.G.1,2
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Afiliações:
- Nikolaev Institute of Inorganic Chemistry, Siberian Branch
- Novosibirsk State University
- Edição: Volume 60, Nº 11 (2019)
- Páginas: 1750-1756
- Seção: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/162218
- DOI: https://doi.org/10.1134/S0022476619110076
- ID: 162218
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Resumo
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).
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Sobre autores
I. Mirzaeva
Nikolaev Institute of Inorganic Chemistry, Siberian Branch; Novosibirsk State University
Autor responsável pela correspondência
Email: dairdre@gmail.com
Rússia, Novosibirsk; Novosibirsk
S. Kozlova
Nikolaev Institute of Inorganic Chemistry, Siberian Branch; Novosibirsk State University
Email: dairdre@gmail.com
Rússia, Novosibirsk; Novosibirsk
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