Woodward-Hoffmann rule in the light of the principles of maximum hardness and minimum polarizability: DFT and Ab initio SCF studies
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Electrocyclic transformation between cis-butadiene and cyclobutene has been studied at the HF and DFT levels with 6-311G** basis sets. The disrotatory stationary point with two imaginary vibrational frequencies is associated with higher energy and polarizability values and a smaller hardness value in comparison to those of the symmetry-allowed conrotatory transition state for the thermolysis of cyclobutene. For cis-butadiene, the actual minimum energy structure is of C-2 symmetry. cis-Butadiene and cyclobutene have energy and polarizability values lower than those of both stationary points, and the respective hardness values are higher than the stationary point hardness values.
Artículo de publicación SCOPUS