Investigations into the nature of halogen-and hydrogen-bonding interactions of some heteroaromatic rings with dichlorine monoxide

被引：4

作者：

Wu, Junyong ^{[1
]}

机构：

[1] Taizhou Univ, Sch Pharmaceut & Chem Engn, Jiaojiang 318000, Zhejiang, Peoples R China

来源：

JOURNAL OF MOLECULAR MODELING | 2014年 / 20卷 / 09期

关键词：

Halogen bond; Hydrogen bond; SAPT; Solvent effect; MOLECULAR-INTERACTIONS; RECOGNITION; COMPETITION; PHOTOLYSIS; ATOMS;

D O I：

10.1007/s00894-014-2424-0

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

We have studied the structures, properties, and nature of halogen- and hydrogen-bonding interactions between some heteroaromatic rings (C5H5N, C4H4O, and C4H4S) with Cl2O at the MP2/aug-cc-pVTZ level. We also considered the solvent effect on the halogen bonds and hydrogen bonds in the C5H5N-Cl2O complexes and found that the solvent has a weakening effect on the pi-type halogen bond and hydrogen bond but a prominent enhancing effect on a-type halogen bond. The complexes have also been analyzed with symmetry adapted perturbation theory method (SAPT).

引用

页码：1 / 5

页数：5

共 36 条

[1] Structural competition between hydrogen bonds and halogen bonds [J].

Aakeroey, Christer B. ;

Fasulo, Meg ;

Schultheiss, Nate ;

Desper, John ;

Moore, Curtis .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (45) :13772-+

[2] Competition of Hydrogen Bonds and Halogen Bonds in Complexes of Hypohalous Acids with Nitrogenated Bases [J].

Alkorta, Ibon ;

Blanco, Fernando ;

Solimannejad, Mohammad ;

Elguero, Jose .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (43) :10856-10863

[3] FREE-RADICALS WITHIN THE ANTARCTIC VORTEX - THE ROLE OF CFCS IN ANTARCTIC OZONE LOSS [J].

ANDERSON, JG ;

TOOHEY, DW ;

BRUNE, WH .

SCIENCE, 1991, 251 (4989) :39-46

[4] Halogen bonding in metal-organic-supramolecular networks [J].

Bertani, Roberta ;

Sgarbossa, Paolo ;

Venzo, Alfonso ;

Lelj, Francesco ;

Amati, Mario ;

Resnati, Giuseppe ;

Pilati, Tullio ;

Metrangolo, Pierangelo ;

Terraneo, Giancarlo .

COORDINATION CHEMISTRY REVIEWS, 2010, 254 (5-6) :677-695

[5] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[6]

Bukowski R., 2012, SAPT2012: An Ab Initio Program for Symmetry-Adapted Perturbation Theory

[7] Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies [J].

Bulat, Felipe A. ;

Toro-Labbe, Alejandro ;

Brinck, Tore ;

Murray, Jane S. ;

Politzer, Peter .

JOURNAL OF MOLECULAR MODELING, 2010, 16 (11) :1679-1691

[8] A Halogen-Bonding Catenane for Anion Recognition and Sensing [J].

Caballero, Antonio ;

Zapata, Fabiola ;

White, Nicholas G. ;

Costa, Paulo J. ;

Felix, Vitor ;

Beer, Paul D. .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2012, 51 (08) :1876-1880

[9] Halogen bonding: a general route in anion recognition and coordination [J].

Cavallo, Gabriella ;

Metrangolo, Pierangelo ;

Pilati, Tullio ;

Resnati, Giuseppe ;

Sansotera, Maurizio ;

Terraneo, Giancarlo .

CHEMICAL SOCIETY REVIEWS, 2010, 39 (10) :3772-3783

[10]

Corradi E, 2010, ANGEW CHEM INT EDIT, p[39, 1782]

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