Heteroligand Cu(II) Complexes with 2-Halogenopyridines: Crystal Structure and Features of Halogen⋯Halogen Contacts in the Solid State

被引：0

作者：

S. A. Adonin

A. S. Novikov

Yu. K. Smirnova

Z. R. Tushakova

V. P. Fedin

机构：

[1] Russian Academy of Sciences,Nikolaev Institute of Inorganic Chemistry, Siberian Branch

[2] Tyumen Industrial University,Tobolsk Industrial Institute

[3] Southern Ural State University,undefined

[4] Novosibirsk State University,undefined

[5] St. Petersburg State University,undefined

来源：

Journal of Structural Chemistry | 2020年 / 61卷

关键词：

copper; halogen bond; halide complexes; non-covalent interactions; quantum chemical calculations;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

By the reaction of a CuCl22H2O solution in ethanol with a 2-bromopyridine (2-BrPy) solution in ethanol heteroligand complex [Cu(2-BrPy)2(H2O)Cl2] (1) is obtained and its structure is determined by single crystal XRD. The energies of non-covalent halogen⋯halogen interactions in the crystal structures of 1 and previously obtained [Cu(2-ClPy)2(H2O)Cl2] (2) are estimated by quantum chemical calculations within the density functional theory at the M06/DZP-DKH level and the QTAIM topological analysis of the electron density distribution.

引用

页码：712 / 718

页数：6

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