The Nature of Halogen Dependence of 103Rh NMR Chemical Shift in Complex Anions cis-[X1X2Rh(CO)2] (X1, X2 = Cl, Br, I)

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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).

Original languageEnglish
Pages (from-to)1750-1756
Number of pages7
JournalJournal of Structural Chemistry
Volume60
Issue number11
DOIs
Publication statusPublished - 1 Nov 2019

Keywords

  • Rh NMR
  • density functional theory
  • electronic structure
  • NBO
  • relativistic effects
  • Rh-103 NMR
  • TRANSITION
  • SPIN-ORBIT
  • CL
  • PARAMETERS

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