碘代苯腈的异色 Zn(II) 卤化物配合物：固态卤素键的特殊性

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

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引用次数: 0

摘要

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。

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

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

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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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

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.