Question

Calculate the Hückel molecular orbital energies of the planar radical (i.e., one nonpaired electron) CH2CHCH2•.Derivethe molecular wavefunction and sketch the molecular orbitals for the lowest energy state. Hint:LCAO-MO principle, use 𝜙"(i=1–3) as atomic orbitals.What is the first/minimal electronic excitation energy? Hint:HOMO to LUMO transition.

Answer 1

The simplest hydrocarbon to consider that exhibits π bonding is ethylene (ethene), which is made up of four hydrogen atoms and two carbon atoms. ... The Hückel approximation is used to determine the energies and shapes of the π molecular orbitals in conjugated systems.