The differences and cooperativity between Ge (Sn)•••O tetrel bonds and X (X = F, Cl, Br, and I)•••O halogen bonds

被引：4

作者：

Li, Yuchun ^{[1
]}

Wang, Xiaoting ^{[1
]}

Wang, Hui ^{[1
]}

Lu, Yunxiang ^{[2
,3
]}

Zhu, Zhengdan ^{[4
]}

Ni, Yuxiang ^{[1
]}

机构：

[1] Southwest Jiaotong Univ, Sch Phys Sci & Technol, Key Lab Adv Technol Mat, Minist Educ China, Chengdu 611756, Peoples R China

[2] East China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China

[3] East China Univ Sci & Technol, Dept Chem, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China

[4] Chinese Acad Sci, Univ Chinese Acad Sci, Drug Discovery & Design Ctr, CAS Key Lab Receptor Res,Shanghai Inst Mat Med, Shanghai 201203, Peoples R China

来源：

CHEMICAL PHYSICS | 2020年 / 534卷

基金：

中国国家自然科学基金;

关键词：

Noncovalent bond; First-principles; Molecular structure; Electronic properties; Cooperative effect; CHALCOGEN BOND; AB-INITIO; COMPLEXES; HYDROGEN; INTERPLAY; CHEMISTRY; ENERGIES;

D O I：

10.1016/j.chemphys.2020.110748

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, intermolecular weak interactions especially tetrel bond and halogen bond have aroused widespread concern. However, as far as we know, the intermolecular weak interactions composed of TF3X (T = Ge, Sn; X = F, Cl, Br, and I) and H2O molecules are rarely studied. What's interesting is that TF3X molecule as Lewis acid can form tetrel and halogen bonding with H2O molecule, respectively. In this paper, a theoretical study of the complexes formed by TF3X and H2O molecules has been performed at the MP2/aug-cc-pVTZ (PP) level. The results show that SnF3X molecule can form a stronger tetrel bond than that of GeF3X molecule, both SnF3X and GeF3X molecules form the halogen bond with similar strength. Energy decomposition indicates that these studied T (T = Ge, Sn)center dot center dot center dot O tetrel bonds and X (X = F, Cl, Br, and I)center dot center dot center dot O halogen bonds are connected by electrostatic interactions. In ternary systems, T center dot center dot center dot O tetrel bond and X center dot center dot center dot O halogen bond show anti-cooperativity.

引用

页数：6

共 45 条

[1]

[Anonymous], CHEM PHYS

[2]

[Anonymous], 2012, Hydrogen Bonding in Biological Structures

[3] The chemical nature of hydrogen bonding in proteins via NMR:: J-couplings, chemical shifts, and AIM theory [J].