Interplay between Gold(I)-Ligand Bond Components and Hydrogen Bonding: A Combined Experimental/Computational Study.

ABSTRACT: The influence of weak interactions on the donation/back-donation bond components in the complex [(NHC)Au(SeU)]⁺ (NHC = N-heterocyclic carbene; SeU = selenourea) has been studied by coupling experimental and theoretical techniques. In particular, NMR ¹H and pulsed-field gradient spin-echo titrations allowed us to characterize the hydrogen bond (HB) between the -NH₂ moieties of SeU and the anions PF₆ ^- and ClO₄ ^-, whereas ⁷⁷Se NMR spectroscopy allowed us to characterize the Au-Se bond. Theoretically, the Au-Se and Au-C orbital interactions have been decomposed using the natural orbital for the chemical valence framework and the bond components quantified through the charge displacemen

SUBMITTER: Marrazzini G 

PROVIDER: S-EPMC6647975 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature