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

Autor:	O. S. Popova, D. V. Bren, N. N. Kharabayev, Vladimir I. Minkin
Rok vydání:	2016
Předmět:	010405 organic chemistry Hydrogen bond Chemistry Imine General Chemistry Pyrazole 010402 general chemistry Photochemistry 01 natural sciences Tautomer 0104 chemical sciences chemistry.chemical_compound Intramolecular force Polymer chemistry Molecule Density functional theory Pyrrole
Zdroj:	Russian Journal of General Chemistry. 86:1659-1663
ISSN:	1608-3350 1070-3632
DOI:	10.1134/s1070363216070215
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::44312de0a56fccf9bb57ddbf526901ed https://doi.org/10.1134/s1070363216070215 Zobrazit plný text záznamu Plný text ve formátu PDF