Chem 106 Crystal Violet Surfaces
The electrophilic reactivity surface is also based on the total electron density surface. In this case, what is "painted" onto the density surface is the value of the LUMO. Where the LUMO extends out past the surface, yellow, green and blue colors appear. Blue is where OH- most likely will bond. |
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Theory: B3LYP; basis: 6-31G(d,p); solvation: SMD.