NMR Crystallographic Journey from Light to Heavy Atoms of Mercury(II)-DOTAM Complexes and Extraction of Related Structural Parameters.

ABSTRACT: Complexes of macrocyclic ligands are routinely used as MRI contrast agents and radionuclide carriers for PET and SPECT diagnostics and radiotherapy. This study explores the structural and electronic environments of two materials containing [Hg(dotam)]²⁺ cations, using an integrated approach combining single-crystal X-ray diffraction (SC-XRD), multinuclear solid-state magnetic resonance (ssNMR) spectroscopy (¹³C, ¹⁵N, ¹⁹⁹Hg), and relativistic density functional theory (DFT) calculations. SC-XRD revealed distinct coordination motifs, including octa- and heptacoordinated [Hg(dotam)]²⁺ cations. Scalar and spin-orbit relativistic DFT computations accurately reproduced ¹³C and ¹⁵N chemical shifts, with a root-mean-squar

SUBMITTER: Obuch J 

PROVIDER: S-EPMC12570143 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature