Hückel Molecular Orbital Theory for Conjugated Systems
Physical Chemistry · Quantum Hückel Molecular Orbital Theory for Conjugated Systems A drastically simplified model that nonetheless predicts aromaticity, reactivity and spectra correctly for planar conjugated molecules. BSc & MSc · Physical Chemistry · Concept The short answer: Treat only the π electrons, assume every carbon contributes one p orbital, and set all Coulomb integrals equal to α and all resonance integrals between neighbours equal to β. Solving the resulting determinant gives orbital energies of the form α + mβ, from which delocalisation energy and aromaticity follow. The assumptions Hückel theory works because it throws almost everything away and keeps…