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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.
Identifiersdoi: 10.1039/C1CP21576K
issn: 1463-9076
e-issn: 1463-9084
Appears in Collections:(ICMA) Artículos
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