Reactivity index for Diels–Alder cycloadditions to large polycyclic aromatic hydrocarbons using vibronic coupling density
2015
Haruta, Naoki | Sato, Tohru | Tanaka, Kazuyoshi
The cycloaddition reactivities of perylene (C20H12), bisanthene (C28H14), and tribenzoperylene (C30H16) are theoretically investigated with vibronic coupling density analysis. Their HOMOs are strongly delocalized over the molecules, and therefore the reactive sites are smeared. Vibronic coupling density analysis clearly shows that the bay regions of armchair edges are reactive. This is consistent with experimental findings that maleic anhydride attacks the bay regions.
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