Electronic aspects of the hydride transfer mechanism. A b   i n i t i o analytical gradient studies of the cyclopropenyl-cation/lithium hydride model reactant system

The electronic mechanisms of a model hydride transfer reaction are theoretically studied with ab inito RHF and UHF SCF MO procedures at the 4-31G basis set level and analytical gradient methods. The model system describes the reduction of cyclopropenyl cation to cyclopropene by the oxidation of lith...

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Veröffentlicht in:	The Journal of chemical physics 1985-11, Vol.83 (9), p.4673-4682
Hauptverfasser:	Tapia, O., Andres, J., Aullo, J. M., Bränden, C.-I.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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