Experimental and Theoretical Analyse

Experimental and Theoretical Analyses of Complex Bis[2,4-di(p-nitrophenyl)-1,3,5-triazapentadienato]Cu(Ⅱ) Synthesized in

The hydrothermal in situ reaction of 4-nitrobenzonitrile, ammonia and Cu(Ⅱ)salts yielded complex bis-[2,4-di(p-nitropheny1)-1,3,5-triazapentadienato]copper(Ⅱ).which was characterized by single.crystal X-ray diffrac-tion,elemental analysis,IR spectrum,1H NMR spectrum and TGA analysis.X-ray structural analysis revealed that Cu(Ⅱ)ion was coordinated by four N-terminal atoms from two 2,4-di(p-nitrophenyl)-1,3,5-triazapentadienato ligands forming a tetra-planar geometry.Theoretical calculations based on density funcdonal theory were employed in order to explicate the thermodynamic stability of the complex.

作 者： XIE,Xiaofeng CHEN,Sanping WEN,Zhengyi GAO,Shengli   作者單位： XIE,Xiaofeng,CHEN,Sanping(Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education,DepartmentofChemistry,Northwest University,Xi'an,Shaanxi 710069,China)

WEN,Zhengyi(Institute of Modern Physics,Noahwest University,Xi'an,Shaanxi 710069,China)

GAO,Shengli(Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education,Department of Chemistry,Northwest University,Xi'an,Shaanxi 710069,China) 

刊 名： 中國化學（英文版）  SCI 英文刊名： CHINESE JOURNAL OF CHEMISTRY  年，卷(期)： 2009 27(3)  分類號： O6  關鍵詞： hydrothermal in situ synthesis   structural analysis   DFT calculation  

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