Abstract
Relativistic effects and electron delocalization in transition metal complexes complicate the interpretation of their NMR parameters. It is very important to understand impact of such effects on structure–property relationships. Here we report a computational study of structure and NMR parameters of a series of bimetallic complex anions [Cp*M(SnCl3)nCl3−n]−, where M = Rh, Ir, n = 1, 2, 3. AIM and NBO analysis of chemical bonding was performed. Properties of SnM bonds determine large relativistic contributions for 119Sn NMR parameters. The difference in 119Sn NMR shifts between similar Ir and Rh complexes is defined mostly by large relativistic spin–orbit (SO) effects. We discuss Heavy-Atom-on-Vicinal-Heavy-Atom (HAVHA) effects. Finite nuclear model and exchange–correlation response kernel were tested in combination with various DFT functionals.
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