Data for paper: Reduction of hexaazatrinaphthylenes by divalent lanthanocenes leads to ligand-based multiconfigurational properties

Data for paper published in Dalton Transactions, 2024.

Data files for NMR spectra, IR spectra, UV/vis/NIR spectra and magnetism data. The zip files contain .xlsx, .cif, .dat and .fid files. .fids can be opened with NMR .fid processing software

Abstract

Reduction of hexaazatrinaphthylene (HAN) and its hexamethyl derivative with [Cp*2Sm(THF)2] or [Cp*2Yb(OEt2)] produces [(Cp*2Ln)3(R6HAN)] (Ln = Sm, Yb; R = H, Me), where the heterocyclic ligand forms as a trianion. The magnetism and electronic structure of these compounds reflect unusual multiconfigurational character within the reduced ligand but not the lanthanide ions.