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
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
收藏
页码:1607 / 1614
页数:8
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