Woodward-Hoffmann rule in the light of the principles of maximum hardness and minimum polarizability: DFT and Ab initio SCF studies

Pratim K. Chattaraj, P. Fuentealba, Badhin Gómez, R. Contreras

Research output: Contribution to journalArticlepeer-review

114 Scopus citations

Abstract

Electrocyclic transformation between cis-butadiene and cyclobutene has been studied at the HF and DFT levels with 6-311Gαα 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 C2 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.

Original languageEnglish
Pages (from-to)348-351
Number of pages4
JournalJournal of the American Chemical Society
Volume122
Issue number2
DOIs
StatePublished - 19 Jan 2000
Externally publishedYes

Fingerprint

Dive into the research topics of 'Woodward-Hoffmann rule in the light of the principles of maximum hardness and minimum polarizability: DFT and Ab initio SCF studies'. Together they form a unique fingerprint.

Cite this