Open AccessNovel Mononuclear Divalent Zinc, Cadmium and Mercury Complexes of Tridentate Hydrazone Ended by Thiophene Ring
Author(s) -
Rashy Georgy,
mohamed Nabil,
O.A. ElGammal
Publication year - 2021
Publication title -
letters in applied nanobioscience
Language(s) - English
Resource type - Journals
ISSN - 2284-6808
DOI - 10.33263/lianbs104.26802696
Subject(s) - chemistry , hydrazone , thiophene , density functional theory , molecule , pyridine , zinc , crystallography , metal , inorganic chemistry , computational chemistry , stereochemistry , medicinal chemistry , organic chemistry
New hydrazone derivative, namely (Z)-4-((3-cyano-4,6-dimethyl pyridine-2-yl)amino)-N'-(thiophen-2-ylmethylene)benzohydrazide (H2BTH) and its mononuclear Zn(II), Cd(II) and Hg(II) complexes were prepared and characterized by conventional measurements. Infrared spectral data confirmed that the hydrazone coordinates to metal ion as neutral NS or NO. The structure of Cd(II) complex was further studied by x-ray powder diffraction. The density functional theory (DFT) based quantum chemical calculations were accomplished at B3LYP/6-level of theory andMuilikan atomic charge in a companion with global and local reactivities and various energetic 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. TGA and DrTGA were used to establish some compounds' thermal stability, and the kinetic parameters of activation such as ΔG*, ΔH*, and ΔS* were determined. Moreover, all investigated compounds were screened for antimicrobial and DNA binding activities.