Open AccessSynthesis, spectral characterization, DFT and in vitro antibacterial activity of Zn(II), Cd(II) and Hg(II) complexes derived from a new thiosemicarbazide
Publication year - 2019
Publication title -
letters in applied nanobioscience
Language(s) - English
Resource type - Journals
ISSN - 2284-6808
DOI - 10.33263/lianbs84.715722
Subject(s) - chemistry , electronegativity , denticity , octahedron , antibacterial activity , density functional theory , ligand (biochemistry) , homo/lumo , tetrahedral molecular geometry , chelation , crystallography , octahedral molecular geometry , thermal stability , inorganic chemistry , stereochemistry , computational chemistry , molecule , organic chemistry , crystal structure , biochemistry , receptor , biology , bacteria , genetics
A new series of mono-nuclear complexes, Cd2+, Zn2+ and Hg2+ derived from 4,4-dimethyl-2,6-dioxo-N-phenylcyclohexanecarbothioamide (HDDPT) have been prepared and characterized. The complexes adopted the molecular formulae; [Hg(DDPT)Cl(H2O)], [Cd (HDDPT) 2Cl2] and [Zn (HDDPT)2Cl2], respectively. IR data showed that HDDPT ligand acts as OS bidentate either in neutral form as in Cd2+, Zn2+ complexes or mononegative chelate in Hg2+complex. An octahedral environment was suggested for Zn2+ and Cd2+ complexes and a tetrahedral arrangement for Hg2+ complex. DFT method we used to confirm the geometries of title compounds and evaluate other energetic parameters such as HOMO, LUMO, hardness, softness and electronegativity. Also, the thermal stability was examined by TGA and DrTGA and the associated thermodynamic parameters of activation were determined using Coats-Redfern and Horowitz-Metzger methods. Also, all compounds were screened for antibacterial activity using ciprofloxacin and gentamicin drugs by inhibition zone diameter method technique.