Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent

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This article discusses oxygen atom transfer energetics.

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4 p.

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Dinescu, Adriana; Whiteley, Clinton; Combs, Rachel R. & Cundari, Thomas R., 1964- February 23, 2006.

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This article discusses oxygen atom transfer energetics.

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4 p.

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Reprinted with permission from the Journal of Physical Chemistry A. Copyright 2006 American Chemical Society.

Abstract: Several density functional methods, the semiempirical methods AM1 and PM3, Hartree-Fock, and Gaussian3 theories were applied to compute the oxygen atom transfer enthalpies for 14 X/XO couples (inorganic and organic systems, charged and neutral species, light and heavy main group element containing molecules). The calculated reaction enthalpies were compared to available experimental data. The G3 method alone was found to perform within the experimental error, while the popular B3LYP and BLYP functionals provided inadequate results. Solvent effects were estimated for 19 neutral and anionic X/XO couples by using the conductor-like polarizable continuum model and several cavity models coupled with the B3LYP/6-31++G-(2d,2p) level of theory. Surprisingly, the magnitude of the aqueous solvent correction was found to vary significantly for different solute cavity models, occasionally giving larger errors than the gas-phase calculation.

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  • Journal of Physical Chemistry A, 2006, Washington D.C.: American Chemical Society, pp. 4053-4056

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  • Publication Title: Journal of Physical Chemistry A
  • Volume: 110
  • Page Start: 4053
  • Page End: 4056
  • Pages: 4
  • Peer Reviewed: Yes

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  • February 23, 2006

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  • March 2, 2012, 11:47 a.m.

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  • Jan. 9, 2015, 3:31 p.m.

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Dinescu, Adriana; Whiteley, Clinton; Combs, Rachel R. & Cundari, Thomas R., 1964-. Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent, article, February 23, 2006; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc77147/: accessed July 24, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.