INTERPLAY BETWEEN N...H, N...X AND π...X INTERACTIONS IN THE COMPLEX PAIRING OF PYRAZINE WITH HYPOHALOUS ACIDS: A NBO AND QTAIM (QUANTUM THEORY OF ATOMS IN MOLECULES) ANALYSIS

被引：6

作者：

Zabardasti, Abedien ^{[1
]}

Tyula, Yunes Abbasi ^{[1
]}

Goudarziafshar, Hamid ^{[2
]}

机构：

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

[2] Sayyed Jamaleddinasadabadi Univ, Dept Chem, Fac Sci, Asadabad, Iran

来源：

BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA | 2017年 / 31卷 / 02期

关键词：

Pyrazine; Hypohalous acid; Hydrogen bonding; Halogen bonding; pi...X interaction; HALOGEN-BOND; AB-INITIO; HOX X=F; HYDROGEN; DIMERS; HOCL; CL; RECOGNITION; CHLORIDE; BR;

D O I：

10.4314/bcse.v31i2.6

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The theoretical calculations of the complexes formed by pyrazine (PZ) with hypohalous acids (HOX; X= F, Cl, Br and I) have been carried out at the MP2/6-311++G(2d,2p) computational level. PZ and HOX molecules could have three different types of interactions including hydrogen bond (N...H) and halogen bonds (N...X, pi...X). The nature of halogen atom has a small effect on the hydrogen bonds, whereas it imposes a great impact on the halogen bond interactions. The strength, properties and nature of interactions were analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) theories.

引用

收藏

页码：241 / 252

页数：12

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