Synthesis, X-ray studies, spectroscopic characterization and DFT calculations of [ReO(hmbzim)2(py)]Cl·H2O and [ReO(hpbzim)2(Hhpbzim)]Cl

Abstract

The paper presents a combined experimental and computational study of novel oxorhenium(V) complexes incorporating 2-(hydroxymethyl)benzimidazole and 2-(2-hydroxyphenyl)-1H-benzimidazole ligands, namely [ReO(hmbzim)2(py)]Cl·H2O (1) and [ReO(hpbzim)2(Hhpbzim)]Cl (2). Both complexes have been characterised structurally (by single-crystal X-Ray diffraction) and spectroscopically (by IR, NMR, UV–Vis). The experimental studies on the Re(V) complexes have been accompanied computationally by the density functional theory (DFT) and time-dependent DFT calculations. Additional information about binding between the rhenium atom and oxo ligand in the complexes 1 and 2 has been obtained by NBO analysis.