Nobel Prize
Fukui realized that a good approximation for reactivity could be found by looking at the frontier orbitals (HOMO/LUMO). This was based on three main observations of molecular orbital theory as two molecules interact. 1. The occupied orbitals of different molecules repel each other. 2. Positive charges of one molecule attract the negative charges of the other. 3. The occupied orbitals of one molecule and the unoccupied orbitals of the other (especially HOMO and LUMO) interact with each other causing attraction. From these observations, frontier molecular orbital (FMO) theory simplifies reactivity to interactions between HOMO of one species and the LUMO of the other. This helps to explain the predictions of the Woodward-Hoffman rules for thermal pericyclic reactions, which are summarized in the following statement: "A ground-state pericyclic change is symmetry-allowed when the total number of (4q+2)s and (4r)a components is odd"
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