English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/159006
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

A LFER analysis of the singlet-triplet gap in a series of sixty-six carbenes

AuthorsAlkorta, Ibon ; Elguero, José
KeywordsSinglet-triplet gap
Carbenes
GIAO
Excluded regions
13C NMR
G4
Issue Date2018
PublisherElsevier
CitationChemical Physics Letters 691: 33-36 (2018)
AbstractAb initio G4 calculations have been performed to investigate the singlet-triplet gap in a series of 66 simple carbenes. Energies and geometries were analyzed. An additive model has been explored that include four interaction terms. An abnormal behavior of the cyano group has been found. The C absolute shieldings of the carbenic carbon atom were calculated at the GIAO/B3LYP/6-311++G(d, p).
Publisher version (URL)http://dx.doi.org/10.1016/j.cplett.2017.10.059
URIhttp://hdl.handle.net/10261/159006
Identifiersdoi: 10.1016/j.cplett.2017.10.059
issn: 0009-2614
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.