Alex A, Hänsele E, Clark T (2006)
Publication Status: Published
Publication Type: Journal article
Publication year: 2006
Publisher: Springer Verlag (Germany)
Book Volume: 12
Pages Range: 621-629
Journal Issue: 5
DOI: 10.1007/s00894-005-0029-3
Ab initio calculations ( coupled cluster with single and double excitations; CCSD) have been used to investigate the model redox systems ethylene: M( 0) ( M = Li, Na, K, Rb, Cs) and ethylene: M( I) ( M = Be, Mg, Ca, Sr, Ba, Zn, Cd, Hg). Within C-2v symmetry, the ground ((2)A(1)) states correspond to the charge distribution given in the title. The lowest (B-2(2)) excited states correspond, somewhat counter intuitively, to the ethylene (center dot-)/M(II) ion pair: These trends can be rationalized on the basis of simple electrostatic and configuration-mixing arguments that lead to two simple equations for predicting the electron-transfer energies for oxidation or reduction of the ethylene. The electron-transfer energies to the B-2(2) ion pairs are dominated by the electrostatic ion-pairing energies.
APA:
Alex, A., Hänsele, E., & Clark, T. (2006). The ethylene/metal(0) and ethylene/metal(I) redox system: model ab initio calculations. Journal of Molecular Modeling, 12(5), 621-629. https://doi.org/10.1007/s00894-005-0029-3
MLA:
Alex, Alexander, Elke Hänsele, and Timothy Clark. "The ethylene/metal(0) and ethylene/metal(I) redox system: model ab initio calculations." Journal of Molecular Modeling 12.5 (2006): 621-629.
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