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

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发表日期：

2024年1月1日

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

摘要

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.