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The frontier orbital theory is applied to ruthenium olefin metathesis. The formal [2+2] cycloaddition step, that is, the key step involved in the catalytic cycle of the reaction, is found to be favored by the phases of the HOMO and LUMO, in sharp contrast to [2+2] cycloaddition reactions between olefins. In the LUMO of transition metal part, a d-orbital overlaps out of phase with the vacant p-orbital...
We investigated the electronic structures of the transition states of the oxidative addition, transmetalation, and reductive elimination steps in the catalytic cycle of the title reaction. The frontier orbital theory was surprisingly found to be applicable whereas any d orbitals of transition metals can be a main component of frontier orbitals because of their close energies. Visualizing the actually...
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