Azomethine imines of pyrazolidone series and their bis-chelate Ni(II), Zn(II), Cd(II) complexes. Quantum chemical simulation

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• 作者：N. N. Kharabayev ; O. S. Popova ; D. V. Bren…
• 刊名：Russian Journal of General Chemistry
• 出版年：2016
• 出版时间：July 2016
• 年：2016
• 卷：86
• 期：7
• 页码：1659-1663
• 全文大小：281 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Chemistry
  Russian Library of Science
  
• 出版者：MAIK Nauka/Interperiodica distributed exclusively by Springer Science+Business Media LLC.
• ISSN：1608-3350
• 卷排序：86

文摘

Prototropic processes in the molecules of azomethine imines with 2-pyrrolylmethylidene fragment were studied by the density functional theory (DFT) method and the most stable by energy isomers with the intramolecular hydrogen bond between the nitrogen atoms of the pyrrole and the pyrazole rings were found. The energy barriers of the reactions of intramolecular proton transfer were estimated. Based on quantum chemical calculations of the molecular structure of azomethine imine bis-chelates ML₂ [M = Ni(II), Zn(II), Cd(II)] with the coordination unit MN₂N₂ the most stable configurations of the complexes were determined.Keywordsazomethine iminestautomerismchelate metal complexesquantum chemical calculations