Ab initio calculations in a variation—perturbation scheme have been carried out on the three molecules of diazene, phenyldiazene and azobenzene with a view to clarifying the Z/E isomerization mechanism. It is found that, contrary to the usual belief, the rotational isomerization mechanism shows an energy barrier quite comparable to the inversional one and cannot generally be discarded in the Z/E thermal conversion.
Rotation and inversion states in thermal E/Z isomerization of aromatic azo compounds
CIMIRAGLIA, Renzo;
1994
Abstract
Ab initio calculations in a variation—perturbation scheme have been carried out on the three molecules of diazene, phenyldiazene and azobenzene with a view to clarifying the Z/E isomerization mechanism. It is found that, contrary to the usual belief, the rotational isomerization mechanism shows an energy barrier quite comparable to the inversional one and cannot generally be discarded in the Z/E thermal conversion.File in questo prodotto:
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