English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/92982
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:
DC FieldValueLanguage
dc.contributor.authorAlkorta, Ibon-
dc.contributor.authorElguero, José-
dc.contributor.authorSolimannejad, Mohammad-
dc.date.accessioned2014-03-05T10:00:09Z-
dc.date.available2014-03-05T10:00:09Z-
dc.date.issued2014-
dc.identifierdoi: 10.1021/jp412144r-
dc.identifierissn: 1089-5639-
dc.identifier.citationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 118: 947- 953 (2014)-
dc.identifier.urihttp://hdl.handle.net/10261/92982-
dc.description.abstractA theoretical study of the complexes formed by monosubstituted phosphines (XH2P) and the methyl radical (CH3) has been carried out by means of MP2 and CCSD(T) computational methods. Two minima configurations have been obtained for each XH2P:CH3 complex. The first one shows small P-C distances and, in general, large interaction energies. It is the most stable one except in the case of the H3P:CH3 complex. The second minimum where the P-C distance is large and resembles a typical weak pnicogen bond interaction shows interaction energies between -9.8 and -3.7 kJ mol-1. A charge transfer from the unpaired electron of the methyl radical to the P-X σ* orbital is responsible for the interaction in the second minima complexes. The transition state (TS) structures that connect the two minima for each XH2P:CH3 complex have been localized and characterized. © 2014 American Chemical Society.-
dc.publisherAmerican Chemical Society-
dc.rightsclosedAccess-
dc.titleSingle electron pnicogen bonded complexes-
dc.typeArtículo-
dc.identifier.doi10.1021/jp412144r-
dc.date.updated2014-03-05T10:00:09Z-
dc.description.versionPeer Reviewed-
dc.language.rfc3066eng-
Appears in Collections:(IQM) Artículos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
View/Open
Show simple item record
 

Related articles:


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