THE NATURE OF HALOGEN DEPENDENCE OF Rh-103 NMR CHEMICAL SHIFT IN COMPLEX ANIONS cis-[X1X2Rh(CO)(2)](-) (X1, X2=Cl, Br, I)

摘要

DFT calculations within the two-component quasirelativistic approach and further analysis of Rh-103 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 Rh-103 NMR shielding in terms of chemically meaningful fragments of electronic system (lone pairs, chemical bonds).