Influence of the anion base X (X = F -, Cl -, Br -, NO3- and SO42 -) on the formation of Chalcogen bonds in Chalcogenodiazoles C(4)N(4)Ch (Ch = S, Se and Te)

被引：0

作者：

Li, Bin ^{[1
]}

Wang, Xiaoting ^{[1
]}

Wang, Hui ^{[1
]}

Song, Qi ^{[1
]}

Ni, Yuxiang ^{[1
]}

Wang, Hongyan ^{[1
]}

Wang, Xudong ^{[2
]}

机构：

[1] Southwest Jiaotong Univ, Sch Phys Sci & Technol, Chengdu 611756, Peoples R China

[2] Univ Sci & Technol China, Sch Astron & Space Sci, Hefei 230026, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2022年 / 1265卷

基金：

中国国家自然科学基金;

关键词：

Non-covalent interactions; Chalcogen bond; Molecular structure; Interaction energy; Electronic properties;

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In recent years, due to the high directionality and adjustable strength, chalcogen bonds have attracted extensive attention from both crystal engineering and theoretical perspectives. A search of the Cambridge Structural Database (CSD) has revealed a large number of crystal structures containing chalcogen group elements and anions. On this basis, some typical structures containing chalcogen group elements C4N4Ch (Ch = S, Se and Te) and anions X (X = F & minus;, C l & minus;, B r & minus;, NO3 & minus; and SO2 & minus; 4 ) were chosen to form the Ch & middot; & middot; & middot; X chalcogen bond. The properties of these chalcogen bonds are analyzed in detail, including bond lengths, interaction energies, charge transfer, electron densities and energy decomposition analyses. The results show that these studied Ch & middot; & middot; & middot; X chalcogen bonds dominated by electrostatic interactions have large interaction energy, reaching a maximum of 97.41 kcal/mol in the case of C4N4Te & middot; & middot; & middot; SO24 & minus; complex. Interestingly, the double chalcogen bond is found in these studied C4N4Ch & middot; & middot; & middot; X complexes. (c) 2022 Elsevier B.V. All rights reserved. <comment>Superscript/Subscript Available</comment

引用

页数：9

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