Literature DB >> 18837495

Competition of hydrogen bonds and halogen bonds in complexes of hypohalous acids with nitrogenated bases.

Ibon Alkorta1, Fernando Blanco, Mohammad Solimannejad, Jose Elguero.   

Abstract

A theoretical study of the complexes formed by hypohalous acids (HOX, X = F, Cl, Br, I, and At) with three nitrogenated bases (NH 3, 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...N hydrogen bond and the other one with a X...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.

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Year:  2008        PMID： 18837495     DOI： 10.1021/jp806101t

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN： 1089-5639            Impact factor:   2.781


  13 in total

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Authors:  Mehdi D Esrafili; Mehdi D Esraili; Fariba Mohammadian-Sabet; Parvin Esmailpour; Mohammad Solimannejad
Journal:  J Mol Model       Date:  2013-10-27       Impact factor: 1.810

2.  Effect of superalkali substituents on the strengths and properties of hydrogen and halogen bonds.

Authors:  Wenkai Tian; Xin Huang; Qingzhong Li; Wenzuo Li; Jianbo Cheng; Baoan Gong
Journal:  J Mol Model       Date:  2012-11-24       Impact factor: 1.810

3.  Theoretical study on cooperative effects between X⋯N and X⋯Carbene halogen bonds (X = F,Cl,Br and I).

Authors:  Mehdi D Esrafili; Fariba Mohammdain-Sabet; Parvin Esmailpour
Journal:  J Mol Model       Date:  2013-09-08       Impact factor: 1.810

4.  Competition between π-hole interaction and hydrogen bond in the complexes of F2XO (X = C and Si) and HCN.

Authors:  Xin Guo; Lishui Cao; Qingzhong Li; Wenzuo Li; Jianbo Cheng
Journal:  J Mol Model       Date:  2014-10-23       Impact factor: 1.810

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

Authors:  Junyong Wu
Journal:  J Mol Model       Date:  2014-08-19       Impact factor: 1.810

6.  Theoretical studies of the interaction between enflurane and water.

Authors:  Wiktor Zierkiewicz; Danuta Michalska; Thérèse Zeegers-Huyskens
Journal:  J Mol Model       Date:  2012-12-05       Impact factor: 1.810

7.  Evaluating the potential for halogen bonding in the oxyanion hole of ketosteroid isomerase using unnatural amino acid mutagenesis.

Authors:  Daniel A Kraut; Michael J Churchill; Phillip E Dawson; Daniel Herschlag
Journal:  ACS Chem Biol       Date:  2009-04-17       Impact factor: 5.100

8.  Substituent effects on cooperativity of pnicogen bonds.

Authors:  Mehdi D Esrafili; Mojhgan Ghanbari; Fariba Mohammadian-Sabet
Journal:  J Mol Model       Date:  2014-09-07       Impact factor: 1.810

9.  Competition between hydrogen bonds and halogen bonds in complexes of formamidine and hypohalous acids.

Authors:  Xiulin An; Hongying Zhuo; Yingying Wang; Qingzhong Li
Journal:  J Mol Model       Date:  2013-08-16       Impact factor: 1.810

Review 10.  The Halogen Bond.

Authors:  Gabriella Cavallo; Pierangelo Metrangolo; Roberto Milani; Tullio Pilati; Arri Priimagi; Giuseppe Resnati; Giancarlo Terraneo
Journal:  Chem Rev       Date:  2016-01-26       Impact factor: 60.622
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