English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/53747
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

Quantum-chemical predictions of redox potentials of carbamates in methanol

AuthorsHaya, Luisa; Sayago, Francisco J. ; Cativiela, Carlos
Issue Date2011
PublisherRoyal Society of Chemistry (UK)
CitationPhysical Chemistry Chemical Physics 13(39): 17696-17703 (2011)
AbstractRedox potentials for two stepwise anodic oxidations of a series of carbamates in methanolic solution have been calculated using ab initio and DFT quantum mechanical methods. Hartree-Fock method and Density Functional Theory at the B3LYP level, together with 6-31G(d), 6-31G(d,p) and 6-311++G(2df,2p) basis sets have been used for the calculation. The Polarizable Continuum Model (PCM) is used to describe the solute-solvent interactions of carbamates, and those of their radical-cations and cations. Linear relationships were observed between the theoretically predicted redox potential values and the corresponding anodic peak potentials obtained by cyclic voltammetry or the corresponding calculated energies of the Highest Occupied Molecular Orbital (HOMO) of these carbamates. This journal is © the Owner Societies.
URIhttp://hdl.handle.net/10261/53747
DOI10.1039/C1CP21576K
Identifiersdoi: 10.1039/C1CP21576K
issn: 1463-9076
e-issn: 1463-9084
Appears in Collections:(ICMA) 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.