{"title":"On the role of halogen bond in the halophilic reaction: A theoretical study","authors":"Yu Zhang","doi":"10.1016/j.theochem.2010.08.039","DOIUrl":null,"url":null,"abstract":"<div><p>Halophilic reactions have been modeled theoretically by employing CBr<sub>4</sub>, Cl<sub>3</sub>CCN, Cl<sub>3</sub>CCOCl, CCl<sub>4</sub> and Cl<sub>3</sub>CF as substrates and Cl<sup>−</sup> as a nucleophile. It was found that the formation of the strong halogen bond is a necessary but not sufficient condition for the occurring of the halophilic reaction: the strong red-shifting halogen bond facilitates the reaction whereas the strong blue-shifting halogen bond retards it. The theoretical results are in good agreement with the experimental results.</p></div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"961 1","pages":"Pages 6-8"},"PeriodicalIF":0.0000,"publicationDate":"2010-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.039","citationCount":"7","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure-theochem","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0166128010005737","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 7
Abstract
Halophilic reactions have been modeled theoretically by employing CBr4, Cl3CCN, Cl3CCOCl, CCl4 and Cl3CF as substrates and Cl− as a nucleophile. It was found that the formation of the strong halogen bond is a necessary but not sufficient condition for the occurring of the halophilic reaction: the strong red-shifting halogen bond facilitates the reaction whereas the strong blue-shifting halogen bond retards it. The theoretical results are in good agreement with the experimental results.
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