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

共 50 条

[31] KINETIC-STUDIES OF LEWIS BASE ADDITION TO CPFE(CO)(ETA-3-CH2C6H4-P-X) - X=OME, ME, H, F, CL, BR
HERRICK, RS
DUFF, RR
FREDERICK, AB
JOURNAL OF COORDINATION CHEMISTRY, 1994, 32 (1-3) : 103 - 116
[32] Infrared and NMR spectra of arylsulphonamides, 4-X-C6H4SO2NH2 and i-X, j-YC6H3SO2NH2 (X = H; CH3; C2H5; F; Cl; Br; I or NO2 and i-X, j-Y = 2,3-(CH3)2; 2,4-(CH3)2; 2,5(CH3)2; 2-CH3, 4-Cl; 2-CH3, 5-Cl; 3-CH3, 4-Cl; 2,4-Cl2 or 3,4-Cl2)
Gowda, BT
Jyothi, K
D'Souza, JD
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2002, 57 (12): : 967 - 973
[33] The pseudobinary systems Bi2Ch3-BiX3 and the ternary phases on their boundary lines (Ch = S, Se, Te; X = Cl, Br, I), I:: Bismuth sulfide halides
Oppermann, H
Petasch, U
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, 2003, 58 (08): : 725 - 740
[34] Phase transition in C8H20XN•2CH4N2S (X=I, Br, Cl)
Ishigami, H
Tsunashima, Y
Sumita, M
Shiro, M
Hikita, T
Sato, S
FERROELECTRICS, 2002, 270 : 1525 - 1530
[35] RRKM理论研究N（4S）+CH2X（X=F,Cl）的反应通道
李江
周晓国
裴林森
陈从香
俞书勤
马兴孝
化学物理学报, 2002, (03) : 224 - 228
[36] Tetrel bond involving -CH3 group in HnXCH3 (X = F, Cl, and Br, n=0; X = O, S, and Se, n=1; X = N, P, and As, n=2). Cooperativity with triel bond and beryllium bond
Wu, Qiaozhuo
An, Xiulin
Li, Qingzhong
MOLECULAR PHYSICS, 2023, 121 (05)
[37] Study of static dipole polarizabilities, dipole moments, and chemical hardness for linear CH3-(C=C)n-X (X = H, F, Cl, Br, and NO2 and n=1-4) molecules
Vijayakumar, S.
Kolandaivel, P.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2006, 770 (1-3): : 23 - 30
[38] Theoretical calculations of the chemical shifts of cyclo[n]phosphazenes for n=2, 3, 4 and 5 (X2PN)n with X = CH3, F, Cl and Br: the effect of relativistic corrections
Alkorta, Ibon
Elguero, Jose
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2020, 195 (04) : 307 - 313
[39] Role of Intramolecular Electron Delocalization in the C-X Bond Strength in CH4-nXn (n=0-4, X = F, CL, CN, OCH3)
Lin, Xuhui
Wu, Wei
Wiherg, Kenneth B.
Mo, Yirong
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 122 (38): : 7716 - 7722
[40] Wolfium bonds in homodimers of MX4Y (M = Mo, W; X = F, Cl, Br; Y = O, S, Se)
Michalczyk, Mariusz
Zierkiewicz, Wiktor
Scheiner, Steve
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 26 (07) : 5836 - 5847

← 1 2 3 4 5 →