Competition of chalcogen bond, halogen bond, and hydrogen bond in SCS-HOX and SeCSe-HOX (X = Cl and Br) complexes

被引：72

作者：

Li, Qing-Zhong ^{[1
]}

Li, Ran ^{[1
]}

Guo, Ping ^{[1
]}

Li, Hui ^{[1
]}

Li, Wen-Zuo ^{[1
]}

Cheng, Jian-Bo ^{[1
]}

机构：

[1] Yantai Univ, Sch Chem & Chem Engn, Lab Theoret & Computat Chem, Yantai 264005, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 980卷

基金：

中国国家自然科学基金;

关键词：

Chalcogen bond; Halogen bond; Hydrogen bond; Competition; Hypohalous acids; POTENTIALS; CHLORINE; SPECTRA; NITRATE; HF;

D O I：

10.1016/j.comptc.2011.11.019

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 competition of chalcogen bond, halogen bond, and hydrogen bond in SCS-HOX and SeCSe-HOX (X = Cl and Br) complexes have been investigated with quantum chemical calculations at the MP2/aug-cc-pVTZ level. The complexes have been studied with the geometrical, spectroscopic, and energetic parameters. The interaction strength is comparable for the hydrogen bond and halogen bond, which are a littler stronger than the chalcogen bond. The interaction strength depends on the nature of hypohalous acids and chalcogen atom. The nature and properties of three types of interactions have been analyzed with natural bond orbital, atoms in molecules, electrostatic potentials, and energy decomposition. The dispersion interaction plays a dominant role in three types of interactions. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：56 / 61

页数：6

共 50 条

[21] The Structure, Properties, and Nature of HArF-HOX (X = F, Cl, Br) Complex: An Ab Initio Study and an Unusual Short Hydrogen Bond
Li, Qing-Zhong
Zhao, Jun-Ling
Jing, Bo
Li, Ran
Li, Wen-Zuo
Cheng, Jian-Bo
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 32 (11) : 2432 - 2440
[22] Interplay Between Halogen Bond and Lithium Bond in MCN-LiCN-XCCH (M = H, Li, and Na; X = Cl, Br, and I) Complex: The Enhancement of Halogen Bond by a Lithium Bond
Li, Qingzhong
Li, Ran
Liu, Zhenbo
Li, Wenzuo
Cheng, Jianbo
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 32 (15) : 3296 - 3303
[23] Detailed comparison of the pnicogen bond with chalcogen, halogen, and hydrogen bonds
Scheiner, Steve
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2013, 113 (11) : 1609 - 1620
[24] The competition and cooperativity of hydrogen/halogen bond and π-hole bond involving the heteronuclear ethylene analogues
Shen, Shaojie
Jing, Xinyue
Zhang, Xueying
Li, Xiaoyan
Zeng, Yanli
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021, 42 (13) : 908 - 916
[25] Cooperative Halogen Bond, Tetrel Bond and Van Der Waals Interaction Coexisting in the CO2, CO and XY (X= Cl, Br; Y= F, Cl, Br) Trimeric Complexes
Yang, Xing
Zhou, Pan-Pan
Yang, Fan
Zhou, Da-Gang
Yan, Chao-Xian
Zheng, Pei-Jun
Dai, Yang
CHEMISTRYSELECT, 2016, 1 (08): : 1741 - 1750
[26] Using one halogen bond to change the nature of a second bond in ternary complexes with P•••Cl and F•••Cl halogen bonds
Del Bene, Janet E.
Alkorta, Ibon
Elguero, Jose
FARADAY DISCUSSIONS, 2017, 203 : 29 - 45
[27] Using protonation to change a Cl •••N halogen bond in N-Base: ClOH complexes to a Cl ••• O halogen bond
Del Bene, Janet E.
Alkorta, Ibon
Merced Montero-Campillo, M.
Elguero, Jose
CHEMICAL PHYSICS LETTERS, 2018, 710 : 123 - 128
[28] Competition and cooperativity between tetrel bond and chalcogen bond in complexes involving F2CX (X = Se and Te)
Guo, Xin
Liu, Yan-Wen
Li, Qing-Zhong
Li, Wen-Zuo
Cheng, Jian-Bo
CHEMICAL PHYSICS LETTERS, 2015, 620 : 7 - 12
[29] Competitive interaction between halogen and hydrogen bonds in NH2Br-HOX (X = F, Cl, and Br) complex
Li, Qingzhong
Li, Hui
Gong, Jianhui
Li, Wenzuo
Cheng, Jianbo
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2012, 112 (11) : 2429 - 2434
[30] Computational study of the cooperative effects between tetrel bond and halogen bond in XCN•••F2CO•••YCN complexes (X = H, F, Cl, Br; Y = F, Cl, Br)
Vatanparast, Morteza
Parvini, Elahe
Bahadori, Ali
MOLECULAR PHYSICS, 2016, 114 (09) : 1478 - 1484

← 1 2 3 4 5 →