Open AccessMononuclear Cr(III), Mn (II), and Fe(III) complexes derived from new ONO symmetrical flexible hydrazone: synthesis, spectral characterization, optical band gap and DFT computational study
Publication year - 2019
Publication title -
letters in applied nanobioscience
Language(s) - English
Resource type - Journals
ISSN - 2284-6808
DOI - 10.33263/lianbs84.743753
Subject(s) - hydrazone , monobasic acid , density functional theory , chemistry , dibasic acid , molecule , enol , pyridine , computational chemistry , band gap , crystallography , stereochemistry , materials science , medicinal chemistry , organic chemistry , optoelectronics , catalysis
New mononuclear Mn (II), Cr (III) and Fe (III) complexes of flexible symmetrical 2-(2-(2-hydroxy-3-methoxybenzylidene) hydrazinyl)-2-oxo-N-(pyridine-2-yl) acetamid (H4MPA) were isolated and characterized. IR spectra proved that the hydrazone coordinates as ONO dibasic or monobasic in keto and enol forms. The density functional theory (DFT) based quantum chemical calculations were accomplished at B3LYP/6-level of theory. Muilikan atomic charge in a companion with global and local reactivities and various energitic values have been calculated at the selected atoms, and the reactive sites have been assigned on the surface of the molecules through molecular electrostatic potential (MEP) map. The stability of all compounds was examined by TGA and DrTGA and the associated kinetic parameters were determined. Also, the optical band gap values were evaluated and found to be comparable with those obtained by DFT suggesting the possibility of using the title compounds in solar cells.