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

被引：159
|
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
收藏
页码：10856 / 10863
页数：8
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