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

Description:

This article discusses oxygen atom transfer energetics.

Creator(s):
Creation Date: February 23, 2006
Partner(s):
UNT College of Arts and Sciences
Collection(s):
UNT Scholarly Works
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Total Uses: 123
Past 30 days: 1
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Creator (Author):
Dinescu, Adriana

University of North Texas

Creator (Author):
Whiteley, Clinton

University of North Texas

Creator (Author):
Combs, Rachel R.

University of North Texas

Creator (Author):
Cundari, Thomas R., 1964-

University of North Texas

Publisher Info:
Publisher Name: American Chemical Society
Place of Publication: [Washington, D.C.]
Date(s):
  • Creation: February 23, 2006
Description:

This article discusses oxygen atom transfer energetics.

Degree:
Department: Chemistry
Note:

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

Note:

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.

Physical Description:

4 p.

Language(s):
Subject(s):
Keyword(s): density functional methods | oxygen atom transfer energetics
Source: Journal of Physical Chemistry A, 2006, Washington D.C.: American Chemical Society, pp. 4053-4056
Partner:
UNT College of Arts and Sciences
Collection:
UNT Scholarly Works
Identifier:
  • DOI: 10.1021/jp055060b |
  • ARK: ark:/67531/metadc77147
Resource Type: Article
Format: Text
Rights:
Access: Public
Citation:
Publication Title: Journal of Physical Chemistry A
Volume: 110
Page Start: 4053
Page End: 4056
Pages: 4
Peer Reviewed: Yes