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Connection of DFT Molecular Orbital Eigenvalues withthe Observable Oxidation Potentials/Oxidation Energies.

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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]
Copyright of Journal of Physical Chemistry A is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 88367029
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PubTypeId: academicJournal
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  Data: Connection of DFT Molecular Orbital Eigenvalues withthe Observable Oxidation Potentials/Oxidation Energies.
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  Data: <searchLink fieldCode="AR" term="%22Chen%2C+Jiang-Hua%22">Chen, Jiang-Hua</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22He%2C+Li-Ming%22">He, Li-Ming</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Wang%2C+Richard+L%2E%22">Wang, Richard L.</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Physical+Chemistry+A%22">Journal of Physical Chemistry A</searchLink>. Jun2013, Vol. 117 Issue 24, p5132-5139. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+orbitals%22">Molecular orbitals</searchLink><br /><searchLink fieldCode="DE" term="%22Eigenvalues%22">Eigenvalues</searchLink><br /><searchLink fieldCode="DE" term="%22Oxidation%22">Oxidation</searchLink><br /><searchLink fieldCode="DE" term="%22Potential+energy%22">Potential energy</searchLink><br /><searchLink fieldCode="DE" term="%22Gas+phase+reactions%22">Gas phase reactions</searchLink><br /><searchLink fieldCode="DE" term="%22Solution+%28Chemistry%29%22">Solution (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Radicals+%28Chemistry%29%22">Radicals (Chemistry)</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: 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]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Physical Chemistry A is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1021/jp312470k
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 8
        StartPage: 5132
    Subjects:
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Molecular orbitals
        Type: general
      – SubjectFull: Eigenvalues
        Type: general
      – SubjectFull: Oxidation
        Type: general
      – SubjectFull: Potential energy
        Type: general
      – SubjectFull: Gas phase reactions
        Type: general
      – SubjectFull: Solution (Chemistry)
        Type: general
      – SubjectFull: Radicals (Chemistry)
        Type: general
    Titles:
      – TitleFull: Connection of DFT Molecular Orbital Eigenvalues withthe Observable Oxidation Potentials/Oxidation Energies.
        Type: main
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          Name:
            NameFull: Chen, Jiang-Hua
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            NameFull: He, Li-Ming
      – PersonEntity:
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            NameFull: Wang, Richard L.
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          Dates:
            – D: 20
              M: 06
              Text: Jun2013
              Type: published
              Y: 2013
          Identifiers:
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              Value: 10895639
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              Value: 117
            – Type: issue
              Value: 24
          Titles:
            – TitleFull: Journal of Physical Chemistry A
              Type: main
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