Theoretical study of the interplay between double chalcogen-bonding interactions and halogen bonds in ditopic molecular module systems

被引：6

作者：

Wu, Han ^{[1
]}

Lu, Yunxiang ^{[1
]}

Peng, Changjun ^{[1
]}

Xu, Zhijian ^{[2
]}

Liu, Honglai ^{[1
]}

机构：

[1] East China Univ Sci & Technol, Sch Chem & Mol Engn, Key Lab Adv Mat, Shanghai 200237, Peoples R China

[2] Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2021年 / 1198卷

基金：

中国国家自然科学基金;

关键词：

Double chalcogen bonds; Halogen bonds; Energetic effects; Ditopic modules; Theoretical calculations; SUPRAMOLECULAR POLYMERS; PI;

D O I：

10.1016/j.comptc.2021.113182

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：

The interplay between double chalcogen-bonding interactions and halogen bonds that coexist in the complexes of ditopic chalcogenazolo-pyridine modules was investigated through the analysis of the crystal structures collected and theoretical calculations. Weak energetic effects are observed in the studied complexes, and these two interactions thus show some additive characters, which can be ascribed to the formation of double interactions with a cyclic motif. The computational tools of atoms in molecules, noncovalent interaction index, and natural bond orbital were also used to characterize the interactions as well as to analyze how these two interactions mutually influence each other.

引用

页数：10

共 37 条

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