A theoretical study on torsional potential barriers in diformamide and N-vinylformamide is described. The mutual influence between π bonds with respect to the conformational rigidity is discussed on the basis of ab initio and PEM (Partition of Energy Method) calculations. The introduction of unidimensional torsional potentials in the PEM scheme provided good agreement with the ab initio results. © 1977.
Torsional potential barriers in conjugated molecules: unsaturated N-substituted amides
GRANOZZI, GAETANO;TONDELLO, EUGENIO
1977
Abstract
A theoretical study on torsional potential barriers in diformamide and N-vinylformamide is described. The mutual influence between π bonds with respect to the conformational rigidity is discussed on the basis of ab initio and PEM (Partition of Energy Method) calculations. The introduction of unidimensional torsional potentials in the PEM scheme provided good agreement with the ab initio results. © 1977.
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