Chem 106 Crystal Violet Surfaces
The electrophilic reactivity surface (vide infra) is essentially a combination of the total electron density surface and the LUMO. Where the LUMO extends outside the density surface, the colors vary from yellow to green to blue. Otherwise, the reactivity surface is red. |
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Theory: B3LYP; basis: 6-31G(d,p); solvation: SMD.