期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 13, 期 39, 页码 17696-17703出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp21576k
关键词
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资金
- Spanish Ministry of Science and Innovation-FEDER [CTQ2010-17436, CTQ2009-14629-C02-02]
- Regional Government of Aragon (research group E40 and E52)
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.
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