English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/211414
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 | DATACITE
Exportar a otros formatos:

Title

Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes

AuthorsAlkorta, Ibon ; Elguero, José ; Oliva, José M.
KeywordsCloso-carboranes
Hydrogen bonds
Halogen bonds
1-halobenzenes
Issue Date7-May-2020
PublisherMultidisciplinary Digital Publishing Institute
CitationMaterials 13(9): 2163 (2020)
AbstractA theoretical study of the hydrogen bond (HB) and halogen bond (XB) complexes between 1-halo-closo-carboranes and hydrogen cyanide (NCH) as HB and XB probe has been carried out at the MP2 computational level. The energy results show that the HB complexes are more stable than the XBs for the same system, with the exception of the isoenergetic iodine derivatives. The analysis of the electron density with the quantum theory of atoms in molecules (QTAIM) shows the presence of a unique intermolecular bond critical point with the typical features of weak noncovalent interactions (small values of the electron density and positive Laplacian and total energy density). The natural energy decomposition analysis (NEDA) of the complexes shows that the HB and XB complexes are dominated by the charge-transfer and polarization terms, respectively. The work has been complemented with a search in the CSD database of analogous complexes and the comparison of the results, with those of the 1-halobenzene:NCH complexes showing smaller binding energies and larger intermolecular distances as compared to the 1-halo-closo-carboranes:NCH complexes
Description© 2020 by the authors.
Publisher version (URL)https://doi.org/10.3390/ma13092163
URIhttp://hdl.handle.net/10261/211414
DOI10.3390/ma13092163
ISSN1996-1944
E-ISSN1996-1944
Appears in Collections:(IQFR) Artículos
Files in This Item:
File Description SizeFormat 
Hydrogen_Alkorta_Art2020.pdf4,59 MBAdobe 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.