Competition of hydrogen, halogen, and pnicogen bonds in the complexes of HArF with XH2P (X = F, Cl, and Br)

被引：29

作者：

Liu, Xiaofeng ^{[1
]}

Cheng, Jianbo ^{[1
]}

Li, Qingzhong ^{[1
]}

Li, Wenzuo ^{[1
]}

机构：

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

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2013年 / 101卷

基金：

中国国家自然科学基金;

关键词：

Hydrogen bonding; Halogen bonding; Pnicogen bonding; Competition; HArF; CENTER-DOT-CO; INTERMOLECULAR COMPLEXES; STRETCHING FREQUENCY; AB-INITIO; FARH; AR; ENERGIES; OH;

D O I：

10.1016/j.saa.2012.09.043

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

A theoretical study of the complexes formed between HArF and XH2P (X = F, Cl. and Br) has been carried out using ab initio methods (MP2/aug-cc-pVDZ, MP2/aug-cc-pVTZ, and CCSD(T)/aug-cc-pVTZ). Three minima were found, which correspond to a hydrogen-bonded complex (I), a pnicogen-bonded complex (II), and a halogen-bonded complex (III). The pnicogen-bonded complex is the most stable, followed by the hydrogen-bonded complex, and the halogen-bonded complex is the least stable. The Ar-H bond is enhanced in FH2P-HArF-I complex and exhibits a blue shift, while it is weakened in CIH2P-HArF-I and BrH2P-HArF-I complexes and shows a red shift. A blue shift is also found for the distant Ar-H bond in the halogen-bonded and pnicogen-bonded complexes. These complexes have been understood with the electrostatic potentials and symmetry adapted perturbation theory (SAFT) method. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：172 / 177

页数：6

共 50 条

[1] Competition of hydrogen, tetrel, and halogen bonds in COCl2-HOX (X=F, Cl, Br, I) complexes
Moradkhani, Mohammadmehdi
Naghipour, Ali
Tyula, Yunes Abbasi
Abbasi, Shahryar
[J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2023, 122
[2] Enhancement effect of lithium bonding on the strength of pnicogen bonds: XH2P•••NCLi•••NCY as a working model (X = F, Cl; Y = H, F, Cl, CN)
Solimannejad, Mohammad
Bayati, Elham
Esrafili, Mehdi D.
[J]. MOLECULAR PHYSICS, 2014, 112 (15) : 2058 - 2062
[3] Complexes of HArF and AuX (X = F, Cl, Br, I). Comparison of H-bonds, halogen bonds, F-shared bonds and covalent bonds
Wang, Ruijing
Li, Qingzhong
Scheiner, Steve
[J]. APPLIED ORGANOMETALLIC CHEMISTRY, 2020, 34 (10)
[4] Characterization of σ-hole interactions in 1:1 and 1:2 complexes of YOF2X (X = F, Cl, Br, I; Y = P, As) with ammonia: competition between halogen and pnicogen bonds
Mehdi D. Esrafili
Nafiseh Mohammadirad
[J]. Structural Chemistry, 2016, 27 : 939 - 946
[5] Characterization of σ-hole interactions in 1:1 and 1:2 complexes of YOF2X (X = F, Cl, Br, I; Y = P, As) with ammonia: competition between halogen and pnicogen bonds
Esrafili, Mehdi D.
Mohammadirad, Nafiseh
[J]. STRUCTURAL CHEMISTRY, 2016, 27 (03) : 939 - 946
[6] Interplay between halogen bonds and hydrogen bonds in OH/SH•••HOX•••HY (X = Cl, Br; Y = F, Cl, Br) complexes
Wu, Wenjie
Zeng, Yanli
Li, Xiaoyan
Zhang, Xueying
Zheng, Shijun
Meng, Lingpeng
[J]. JOURNAL OF MOLECULAR MODELING, 2013, 19 (03) : 1069 - 1077
[7] Interplay between halogen bonds and hydrogen bonds in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexes
Wenjie Wu
Yanli Zeng
Xiaoyan Li
Xueying Zhang
Shijun Zheng
Lingpeng Meng
[J]. Journal of Molecular Modeling, 2013, 19 : 1069 - 1077
[8] Cooperation/Competition between Halogen Bonds and Hydrogen Bonds in Complexes of 2,6-Diaminopyridines and X-CY3 (X = Cl, Br; Y = H, F)
Bankiewicz, Barbara
Palusiak, Marcin
[J]. SYMMETRY-BASEL, 2021, 13 (05):
[9] The mutual influence between π-hole pnicogen bonds and σ-hole halogen bonds in complexes of PO2Cl and XCN/C6H6 (X = F, Cl, Br)
Wang, Yuehong
Zeng, Yanli
Li, Xiaoyan
Meng, Lingpeng
Zhang, Xueying
[J]. STRUCTURAL CHEMISTRY, 2016, 27 (05) : 1427 - 1437
[10] The mutual influence between π-hole pnicogen bonds and σ-hole halogen bonds in complexes of PO2Cl and XCN/C6H6 (X = F, Cl, Br)
Yuehong Wang
Yanli Zeng
Xiaoyan Li
Lingpeng Meng
Xueying Zhang
[J]. Structural Chemistry, 2016, 27 : 1427 - 1437

← 1 2 3 4 5 →