Email this article The Nature of Halogen Dependence of 103Rh NMR Chemical Shift in Complex Anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I)
- Authors: Mirzaeva I.V.1,2, Kozlova S.G.1,2
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Affiliations:
- Nikolaev Institute of Inorganic Chemistry, Siberian Branch
- Novosibirsk State University
- Issue: Vol 60, No 11 (2019)
- Pages: 1750-1756
- Section: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/162218
- DOI: https://doi.org/10.1134/S0022476619110076
- ID: 162218
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Abstract
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).
About the authors
I. V. Mirzaeva
Nikolaev Institute of Inorganic Chemistry, Siberian Branch; Novosibirsk State University
Author for correspondence.
Email: dairdre@gmail.com
Russian Federation, Novosibirsk; Novosibirsk
S. G. Kozlova
Nikolaev Institute of Inorganic Chemistry, Siberian Branch; Novosibirsk State University
Email: dairdre@gmail.com
Russian Federation, Novosibirsk; Novosibirsk
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