Solid-State ¹⁹F NMR Chemical Shift in Square-Planar Nickel-Fluoride Complexes Linked by Halogen Bonds.

ABSTRACT: The halogen bond (XB) is a highly directional class of noncovalent interactions widely explored by experimental and computational studies. However, the NMR signature of the XB has attracted limited attention. The prediction and analysis of the solid-state NMR (SSNMR) chemical shift tensor provide useful strategies to better understand XB interactions. In this work, we employ a computational protocol for modeling and analyzing the ¹⁹F SSNMR chemical shifts previously measured in a family of square-planar trans Ni^II-L₂-iodoaryl-fluoride (L = PEt₃) complexes capable of forming self-complementary networks held by a NiF···I(C) halogen bond [Thangavadivale, V.; Chem. Sci. 2018, 9, 3767-3781]. To understand how the ¹⁹F NMR reson

SUBMITTER: Castro AC 

PROVIDER: S-EPMC10052355 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature