STO-3G calculations with full geometry optimization on substituted formaldehyde- pyrazolone- and hexafluoroacetone-anils indicate different conformations of the linear inversion state in the thermal isomerization of aromatic azomethines dependent on the extent of push-pull conjugation in the molecular systems; based on this fact an explanation of Hammett plot deviations from linearity found for special azomethines becomes possible without the assumption of a competition between the inversion and rotation mechanism in the isomerization.
On the conformation of the inversion transition states in the thermal E,Z isomerization of aromatic azomethines
CIMIRAGLIA, Renzo
1991
Abstract
STO-3G calculations with full geometry optimization on substituted formaldehyde- pyrazolone- and hexafluoroacetone-anils indicate different conformations of the linear inversion state in the thermal isomerization of aromatic azomethines dependent on the extent of push-pull conjugation in the molecular systems; based on this fact an explanation of Hammett plot deviations from linearity found for special azomethines becomes possible without the assumption of a competition between the inversion and rotation mechanism in the isomerization.File in questo prodotto:
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