Synthesis, spectral studies, crystal structures and TDDFT studies of the rhenium(I) complexes of 2,4-dihydroxy-N′-(4-hydroxybenzilidene) benzohydrazide

摘要

The rhenium(I) carbonyl bromide complex, [ReBr(CO)_3(HL)], of the ligand derived from 2,4-dihydroxybenzaldehyde and 4-hydroxybenzoic acid hydrazide (HL), has been prepared. HL and its complex have been characterized by elemental analysis, MS, IR, UV-Vis and ~1H NMR spectroscopic methods. The structure of HL and the aqua-complex [Re(OH_2)(CO) _3(L)] where the ligands are monodeprotonated have been elucidated by X-ray diffraction. The structure of [ReBr(CO)_3(HL)] has been calculated from conformational parameters found in the aqua-complex. DFT and TDDFT calculations have been performed to obtain the IR spectra and UV-Vis absorption and emission spectra. The calculated spectra agree with the experimental results.