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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