English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/101333
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:

Title

Linear free energy relationships in halogen bonds

AuthorsAlkorta, Ibon ; Sánchez-Sanz, Goar; Elguero, José
Issue Date2013
PublisherRoyal Society of Chemistry (UK)
CitationCrystEngComm 15: 3178- 3186 (2013)
AbstractFour models of halogen bonds were used to quantify this bond using the DFT B97D/6-311+G(d) computational level: para-substituted iodobenzenes, para- and meta-substituted bromobenzenes complexed with three simple Lewis bases (NH 3, NCH and CNH), 1-bromo-4-substituted-bicyclo[2.2.2]octanes with NH3 and 3- and 4-substituted pyridines complexed with BrCl and BrF. In addition, the combination of the para-substituted bromobenzenes with the 4-substituted pyridines has been studied. A total of 459 complexes have been optimized and are discussed in the present article. The energetic and geometric results have been analyzed based on the properties of the substituents and the isolated molecules involved in the interaction. The Hammett-Taft parameters provide reasonable correlations with the interaction energies. However, excellent correlations are obtained in all the cases when the electrostatic properties of the two molecules involved in the interaction are considered (R2 > 0.99).
URIhttp://hdl.handle.net/10261/101333
DOI10.1039/c2ce26786a
Identifiersdoi: 10.1039/c2ce26786a
issn: 1466-8033
e-issn: 1466-8033
Appears in Collections:(IQM) Artículos
Files in This Item:
File Description SizeFormat 
CrystEngComm.pdf689,41 kBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.