Bibliographic Details
| Title: |
Connection of DFT Molecular Orbital Eigenvalues withthe Observable Oxidation Potentials/Oxidation Energies. |
| Authors: |
Chen, Jiang-Hua1, He, Li-Ming1, Wang, Richard L.1 |
| Source: |
Journal of Physical Chemistry A. Jun2013, Vol. 117 Issue 24, p5132-5139. 8p. |
| Subjects: |
Density functional theory, Molecular orbitals, Eigenvalues, Oxidation, Potential energy, Gas phase reactions, Solution (Chemistry), Radicals (Chemistry) |
| Abstract: |
It is demonstrated that the negativehighest occupied molecularorbital eigenvalues of a molecule S in the gas phase, −HOMO(S,g),and in solution, −HOMO(S,s), and the negative lowest unoccupiedmolecular orbital eigenvalue of its cation S+in solution,−LUMO(S+,s), are good approximations to the oxidationenergy, the energy for removing an electron out of a molecule in solution.This observation is based on the DFT calculations using the B3LYPexchange–correlation functional with a basis set of 6-311+G(d,p)and the polarizable continuum model (PCM) for computing solvationenergies for a set of 22 middle-size molecules/radicals. [ABSTRACT FROM AUTHOR] |
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| Database: |
Engineering Source |
