Azomethine imines of pyrazolidone series and their bis-chelate Ni(II), Zn(II), Cd(II) complexes. Quantum chemical simulation
- 作者: Kharabayev N.1, Popova O.1, Bren D.1, Minkin V.1
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隶属关系:
- Institute of Physical and Organic Chemistry
- 期: 卷 86, 编号 7 (2016)
- 页面: 1659-1663
- 栏目: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/215710
- DOI: https://doi.org/10.1134/S1070363216070215
- ID: 215710
如何引用文章
详细
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.
作者简介
N. Kharabayev
Institute of Physical and Organic Chemistry
编辑信件的主要联系方式.
Email: kharabayev@aaanet.ru
俄罗斯联邦, Stachki pr. 194/2, Rostov-on-Don, 344090
O. Popova
Institute of Physical and Organic Chemistry
Email: kharabayev@aaanet.ru
俄罗斯联邦, Stachki pr. 194/2, Rostov-on-Don, 344090
D. Bren
Institute of Physical and Organic Chemistry
Email: kharabayev@aaanet.ru
俄罗斯联邦, Stachki pr. 194/2, Rostov-on-Don, 344090
V. Minkin
Institute of Physical and Organic Chemistry
Email: kharabayev@aaanet.ru
俄罗斯联邦, Stachki pr. 194/2, Rostov-on-Don, 344090