Theoretical study of hydrogen and halogen bond interactions of methylphosphines with hypohalous acids

被引：15

作者：

Zabardasti, Abedien ^{[1
]}

Kakanejadifard, Ali ^{[1
]}

Goudarziafshar, Hamid ^{[2
]}

Salehnassaj, Maryam ^{[2
]}

Zohrehband, Zeinab ^{[1
]}

Jaberansari, Fatemeh ^{[1
]}

Solimannejad, Mohammad ^{[3
]}

机构：

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

[2] Ilam Univ, Fac Sci, Dept Chem, Ilam, Iran

[3] Arak Univ, Fac Sci, Dept Chem, Quantum Chem Grp, Arak 3815688349, Iran

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2013年 / 1014卷

关键词：

Hydrogen bonding; Halogen bonding; Hypohalous acids; Phosphine; WEAK-INTERACTIONS; DIMERS; COMPLEXES; DESIGN; DIHALOGENS; TRIMERS; LIGAND; CL;

D O I：

10.1016/j.comptc.2013.03.008

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio calculations were used to analyze the interactions between hypohalous acids (HOX; X = F, Cl, Br, I) and methylphosphine derivatives (PHnMe3-n, n = 0-3) at the MP2/6-311++G(2d,2p) level of theory. Interaction of HOX with PHnMe3-n lead to both hydrogen bond (HOXPHnMe3-n-HB) as well as halogen bond (HOXPHnMe3-n-XB) complexes. Stabilities of both HB and XB complexes increase with basicity of the phosphines that is larger for XB complexes. However HB complexes of a phosphine molecule with different HOX are in the same order of stabilities, but XB complexes of heavier hypohalous acids are more stable. Except for HOCl-PH3, HOCl-PH2Me and HOCl-PHMe2 systems, XB complexes have greater stabilities than their HB counterparts in other cases. Electron densities of complexes were characterized with the atoms-in-molecules (AIMs) methodology. The charge transfer within dimers was analyzed by means of natural bond orbitals (NBOS). (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：1 / 7

页数：7

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