Clark T (1991)
Publication Status: Published
Publication Type: Journal article
Publication year: 1991
Publisher: American Chemical Society
Book Volume: 113
Pages Range: 2422-2425
Journal Issue: 7
DOI: 10.1021/ja00007a011
UMP4SDTQ/6-31G*//6-31G* calculations indicate that complexation of the oxidant with alkali metal cations provides both a strong catalysis of the forward reaction and a thermodynamic stabilization of the products in hydrogen atom abstraction reactions of triplet dioxygen and the hydroperoxy radical with methane, which was used as a model carbon-centered hydrogen atom donor. This effect, which is expected to be general for metal monocations, is based on purely electrostatic interactions, as is shown by the dependence of the calculated activation and reaction energies on the ionic radius of the metal and on the polarization of the O-3(2) and by model calculations using only 1 s orbital as the basis set for Li+.
APA:
Clark, T. (1991). ELECTROSTATIC CATALYSIS OF OXIDATION REACTIONS BY METAL-CATIONS - AN ABINITIO STUDY. Journal of the American Chemical Society, 113(7), 2422-2425. https://doi.org/10.1021/ja00007a011
MLA:
Clark, Timothy. "ELECTROSTATIC CATALYSIS OF OXIDATION REACTIONS BY METAL-CATIONS - AN ABINITIO STUDY." Journal of the American Chemical Society 113.7 (1991): 2422-2425.
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