Synthesis, characterization, molecular modeling and antioxidant activity of (1E,5E)-1,5-bis(1-(pyridin-2-yl)ethylidene)carbonohydrazide (H₂APC) and its zinc(II), cadmium(II) and mercury(II) complexes

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• 作者：O.A. El-Gammal ; ^{olaelgammal@hotmail.com} ; G.M. Abu El-Reash ; S.E. Ghazy ; A.H. Radwan
• 关键词：Carbohydrazone ; Spectral characterization ; Thermal analysis ; DFT and ABTS ; DPPH-activity
• 刊名：Journal of Molecular Structure
• 出版年：2012
• 期刊代码：62_00222860
• 类别：ch
• 出版时间：8 August, 2012
• 卷：1020
• 期：Complete
• 页码：6-15
• 文件大小：1235 K

摘要

A new series of Zn(II), Cd(II) and Hg(II) complexes of (1E,5E)-1,5-bis(1-(pyridin-2-yl)ethylidene)carbonohydrazide (H₂APC) have been prepared and characterized by elemental analyses, spectral (IR, UV-visible, mass and ¹H NMR) as well as magnetic and thermal measurements. The data revealed that the ligand acts a monobasic hexadentate, neutral tri- and monodentate in Zn(II), Cd(II) and Hg(II) complexes, respectively. An octahedral geometry is proposed for Zn(II) complex, a trigonal bi-pyramid for Cd(II) complex and a tetrahedral one for Hg(II) complex. The bond length, bond angle, HOMO, LUMO and charges on the atoms have been calculated to confirm the geometry of the ligand and the investigated complexes using material studio program. Kinetic parameters were determined for each thermal degradation stage of some complexes using Coats-Redfern and Horowitz-Metzger methods. The antioxidant, anti-hemolytic, and cytotoxic activities of the compounds have been screened. H₂APC showed moderate antioxidant activity using ABTS and DPPH methods. With respect to erythrocyte hemolysis and in vitro Ehrlich ascites assay, H₂APC exhibited the potent antioxidative activity followed by Cd(II) and Zn(II) complexes while Hg(II) complex showed very weak activity.