The differences and cooperativity between 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

doi:10.1016/j.chemphys.2020.110748

	The differences and cooperativity between 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
	Li, Yuchun 1; Wang, Xiaoting 1; Wang, Hui 1; Lu, Yunxiang 2,3; Zhu, Zhengdan 4; Ni, Yuxiang 1
刊名	CHEMICAL PHYSICS
	2020-06-01
卷号	534 页码:6
关键词	Noncovalent bond First-principles Molecular structure Electronic properties Cooperative effect
ISSN号	0301-0104
DOI	10.1016/j.chemphys.2020.110748
通讯作者	Wang, Hui(wanghui@swjtu.edu.cn)
英文摘要	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.
资助项目	National Natural Science Foundation of China[11404268] ; National Natural Science Foundation of China[11774294]
WOS关键词	CHALCOGEN BOND ; AB-INITIO ; HYDROGEN ; COMPLEXES ; CHEMISTRY ; INTERPLAY ; ENERGIES
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000525748500017
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/281105]
专题	中国科学院上海药物研究所
通讯作者	Wang, Hui
作者单位	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
推荐引用方式 GB/T 7714	Li, Yuchun,Wang, Xiaoting,Wang, Hui,et al. The differences and cooperativity between 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[J]. CHEMICAL PHYSICS,2020,534:6.
APA	Li, Yuchun,Wang, Xiaoting,Wang, Hui,Lu, Yunxiang,Zhu, Zhengdan,&Ni, Yuxiang.(2020).The differences and cooperativity between 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.CHEMICAL PHYSICS,534,6.
MLA	Li, Yuchun,et al."The differences and cooperativity between 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".CHEMICAL PHYSICS 534(2020):6.