Competition of Hydrogen Bonds and Halogen Bonds in Complexes of Hypohalous Acids with Nitrogenated Bases

被引：160

作者：

Alkorta, Ibon ^{[1
]}

Blanco, Fernando ^{[1
]}

Solimannejad, Mohammad ^{[2
,3
]}

Elguero, Jose ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

[2] Arak Univ, Dept Chem, Quantum Chem Grp, Arak 38156879, Iran

[3] Univ Oslo, Dept Chem, Ctr Theoret & Computat Chem, N-0315 Oslo, Norway

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 43期

关键词：

D O I：

10.1021/jp806101t

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：

A theoretical study of the complexes formed by hypohalous acids (HOX, X = F, Cl, Br, I, and At) with three nitrogenated bases (NH3, N-2, and NCH) has been carried out by means of ab initio methods, up to MP2/aug-cc-pVTZ computational method. In general, two minima complexes are found, one with an OH center dot center dot center dot N hydrogen bond and the other one with a X center dot center dot center dot N halogen bond. While the first one is more stable for the smallest halogen derivatives, the two complexes present similar stabilities for the iodine case and the halogen-bonded structure is the most stable one for the hypoastatous acid complexes.

引用

页码：10856 / 10863

页数：8

共 110 条

[41] Cooperativity halogen bonding effect -: Ab initio calculations on H2CO...(C1F)n complexes [J].