Rauhut G, Clark T (1994)
Publication Status: Published
Publication Type: Journal article
Publication year: 1994
Publisher: Royal Society of Chemistry
Book Volume: 90
Pages Range: 1783-1788
Journal Issue: 12
DOI: 10.1039/ft9949001783
Our previous AM1 semiempirical molecular orbital studies on the electron self-exchange reaction between p-diaminobenzene (PPD) and its radical cation have been extended to include dynamics calculations of the inner-sphere vibrational frequency, nu1, and a configuration interaction (CI) study of the distance dependence of the transfer-integral, V12. These and our previous results for the reorganization energy, lambda, and the classical activation barrier to electron transfer have been used to calculate a unimolecular gas-phase rate constant, k(et), of (3-7) x 10(10) s-1, compared with an experimental value in acetonitrile of 2 x 10(8) s-1. The solvent is thus suggested to lower k(et) by a factor of 150-350 for this reaction.
APA:
Rauhut, G., & Clark, T. (1994). MOLECULAR-ORBITAL STUDIES OF ELECTRON-TRANSFER REACTIONS. Journal of the Chemical Society, Faraday Transactions, 90(12), 1783-1788. https://dx.doi.org/10.1039/ft9949001783
MLA:
Rauhut, Guntram, and Timothy Clark. "MOLECULAR-ORBITAL STUDIES OF ELECTRON-TRANSFER REACTIONS." Journal of the Chemical Society, Faraday Transactions 90.12 (1994): 1783-1788.
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