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

[31] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[32] From weak to strong interactions:: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X-H•••F-Y systems [J].

Espinosa, E ;

Alkorta, I ;

Elguero, J ;

Molins, E .

JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (12) :5529-5542

[33]

Farina A, 1999, ANGEW CHEM INT EDIT, V38, P2433, DOI 10.1002/(SICI)1521-3773(19990816)38:16<2433::AID-ANIE2433>3.3.CO

[34]

2-4

[35]

Florio J.J., 2004, CRC Handbook of chemistry and physics: a readyreference book of chemical and physical data

[36] Perfluorocarbon-hydrocarbons self-assembly: halogen bonding mediated intermolecular recognition [J].

Fox, DB ;

Liantonio, R ;

Metrangolo, P ;

Pilati, T ;

Resnati, G .

JOURNAL OF FLUORINE CHEMISTRY, 2004, 125 (02) :271-281

[37] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .25. SUPPLEMENTARY FUNCTIONS FOR GAUSSIAN-BASIS SETS [J].

FRISCH, MJ ;

POPLE, JA ;

BINKLEY, JS .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) :3265-3269

[38] EXTENSIVE THEORETICAL-STUDIES OF THE HYDROGEN-BONDED COMPLEXES (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H-, AND (NH3)2 [J].

FRISCH, MJ ;

DELBENE, JE ;

BINKLEY, JS ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (04) :2279-2289

[39] Structure of human transthyretin complexed with bromophenols: a new mode of binding [J].

Ghosh, M ;

Meerts, IATM ;

Cook, A ;

Bergman, A ;

Brouwer, A ;

Johnson, LN .

ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 2000, 56 :1085-1095

[40]

Glendening E. D., 2001, Theoretical Chemistry Institute

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