Theoretical study of molecular interactions of sulfur ylide with HSX (X = F, Cl, and Br) molecules

被引：4

作者：

Zabaradsti, Abedien ^{[1
]}

Kakanejadifard, Ali ^{[1
]}

Ghasemian, Motaleb ^{[1
]}

Esmaeilifar, Mehdi ^{[2
]}

机构：

[1] Lorestan Univ, Dept Chem, Khorramabad, Iran

[2] Shemiranat Payame Noor Univ, Fac Tech Engn, Dept IT & Comp Engn, Tehran, Iran

来源：

STRUCTURAL CHEMISTRY | 2013年 / 24卷 / 05期

关键词：

Sulfur ylide; Blue shift hydrogen bonding; Halogen bonding; HSX; WEAK-INTERACTIONS; HYDROGEN-BONDS; REARRANGEMENT;

D O I：

10.1007/s11224-013-0200-x

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The molecular interactions between sulfur ylide (SY) and HSX molecules (X = F, Cl and Br) were investigated using the MP2 method with the 6-311++G (2d, 2p) basis set. The SY (CH2=SH2) have two reactive sites: CH2 (denoted as C-interaction) and SH2 (S-interaction) that both could interact with three atoms of HSX molecules. The results show that S center dot center dot center dot C, X center dot center dot center dot C, and H center dot center dot center dot C interactions (C-interactions) is preference over the X center dot center dot center dot S, H center dot center dot center dot S, and H center dot center dot center dot X interactions. Quantum theories of atoms in molecules and natural bond orbitals methods have been applied to analyze the intermolecular interactions. Good correlations have been found between the interaction energies, the second-order perturbation energies E-(2), and the charge transfer qCT in the studied systems.

引用

页码：1607 / 1614

页数：8

共 50 条

[21] Intermolecular interactions between cyclo[18]carbon and XCN (X = H, F, Cl, Br, I): a theoretical study
Qiang Zhao
Journal of Molecular Modeling, 2022, 28
[22] Intermolecular interactions between cyclo[18]carbon and XCN (X = H, F, Cl, Br, I): a theoretical study
Zhao, Qiang
JOURNAL OF MOLECULAR MODELING, 2022, 28 (08)
[23] Theoretical study of the electronic structure of XCCP molecules (X = H, F, Cl, Br, I):: carbene vs. phosphinidene
Hajgató, BZ
Veszprómi, T
Nguyen, MT
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (06) : 895 - 900
[24] Theoretical study of intermolecular interactions in CB4H8-HOX (X = F, Cl, Br, I) complexes
Derikvand, Zohreh
Zabardasti, Abedien
Azadbakht, Azadeh
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 150 : 778 - 785
[25] Theoretical investigation of the XHgXeX and HHgXeX (X = F, Cl, Br) compounds
Liu, Guoqun
Wang, Lin
Zhang, Xianxi
Zhang, Wangxi
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 974 (1-3) : 31 - 36
[26] A theoretical study of the structure and bonding of UOX4 (X = F, Cl, Br, I) molecules:: The importance of inverse trans influence
Kovács, A
Konings, RJM
CHEMPHYSCHEM, 2006, 7 (02) : 455 - 462
[27] Observation of solvent interactions on hydrogen bonding in F, Cl, N and Br molecules
Nguyen, Huu K.
Rosenberg, Bob
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
[28] Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X = F, Cl, Br, I) series of molecules
Galvan, Jorge E.
Gil, Diego M.
Lanus, Hernan E.
Ben Altabef, Aida
JOURNAL OF MOLECULAR STRUCTURE, 2015, 1081 : 536 - 542
[29] Molecular modeling analyses for polyvinylidene X (X=F, Cl, Br and I)
Ibrahim, Asmaa
Elhaes, Hanan
Ibrahim, Medhat
Yahia, Ibrahim S.
Zahran, Heba Y.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY, 2019, 9 (02): : 3890 - 3893
[30] Selective vibrational excitations in the OX (X = F, Cl, Br, I) molecules
Léonard, C
Le Quéré, F
Rosmus, P
Puzzarini, C
Castells, MPD
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2000, 2 (06) : 1117 - 1122

← 1 2 3 4 5 →