Heteroleptic Zn(II) Halide Complexes with Iodine-Substituted Benzonitriles: Peculiarities of the Halogen Bond in the Solid State

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-05-08 DOI:10.1134/S1070328423700690

M. A. Vershinin, A. S. Novikov, M. N. Sokolov, S. A. Adonin

引用次数: 0

Abstract

The reactions of zinc(II) bromide with 3- and 4-iodobenzonitriles (3-I-BzCN and 4-I-Bz-CN) afford heteroligand complexes [L₂ZnBr₂] (L = 3-I-BzCN (I) and 4-I-BzCN (II)), whose structures are determined by X-ray diffraction (XRD) (CIF files CCDC nos. 2253175 (I) and 2253176 (II)). Both crystal structures contain halogen bonds I···Br linking the [ZnBr₂L₂] fragments into supramolecular layers (I) or chains (II). The energies of these noncovalent interactions are estimated by quantum-chemical calculations.

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碘代苯腈的异色 Zn(II) 卤化物配合物：固态卤素键的特殊性

摘要溴化锌(II)与 3-和 4-碘苯腈（3-I-BzCN 和 4-I-Bz-CN）反应生成异配体复合物 [L2ZnBr2]（L = 3-I-BzCN (I) 和 4-I-BzCN (II)），其结构由 X 射线衍射 (XRD) 确定（CIF 文件 CCDC 编号：2253175 (I) 和 2253176 (II)）。这两种晶体结构都含有将[ZnBr2L2]片段连接成超分子层（I）或链（II）的卤素键 I--Br。量子化学计算估算了这些非共价相互作用的能量。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

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