title: Quantum-chemical predictions of redox potentials of carbamates in methanol.
abstract: Redox 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.
authors: Group of Applied Thermodynamics and Surfaces (GATHERS), Aragon Institute for Engineering Research (I3A), Facultad de Ciencias, Universidad de Zaragoza, Zaragoza 50009, Spain.
authors: Luisa
authors: L
authors: Haya
authors: Francisco J
authors: FJ
authors: Sayago
authors: Ana M
authors: AM
authors: Mainar
authors: Carlos
authors: C
authors: Cativiela
authors: José S
authors: JS
authors: Urieta
mesh_terms: D002219:Carbamates / Q000737:chemistry*; D000432:Methanol / Q000737:chemistry*; D015394:Molecular Structure; D010084:Oxidation-Reduction; D011789:Quantum Theory
chemical_list: D002219:Carbamates; D000432:Methanol