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 22 条

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