English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/83626
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

Orthogonal interactions between nitryl derivatives and electron donors: Pnictogen bonds

AuthorsSánchez-Sanchez, Goar; Trujillo, Cristina; Solimannejad, Mohammad; Alkorta, Ibon ; Elguero, José
Issue Date2013
PublisherRoyal Society of Chemistry (UK)
CitationPhysical Chemistry Chemical Physics 15: 14310- 14318 (2013)
AbstractPnictogen complexes between nitryl derivatives (NO2X, X = CN, F, Cl, Br, NO2, OH, CCH, and C2H3) and molecules acting as Lewis bases (H2O, H3N, CO, HCN, HNC and HCCH) have been obtained at the MP2/aug-cc-pVTZ computational level. A total of 53 minima have been located. Their energy, geometry, DFT-SAPT energy terms, electronic properties (NBO, AIM, ELF, and NCI) and NMR shieldings have been calculated and analyzed. Finally, a search in the CSD database has been carried out, showing a large number of similar interactions in crystallographic structures. © the Owner Societies 2013.
URIhttp://hdl.handle.net/10261/83626
DOI10.1039/c3cp52312h
Identifiersdoi: 10.1039/c3cp52312h
issn: 1463-9076
e-issn: 1463-9084
Appears in Collections:(IQM) Artículos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 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.