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- Haruta, Naoki, et al. Show all 3 Authors
- Tetrahedron letters 2015 v.56 no.4 pp. 590-594
- chemical structure; cycloaddition reactions; maleic anhydrides; polycyclic aromatic hydrocarbons
- ... 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 ...
- Haruta, Naoki, et al. Show all 4 Authors
- Tetrahedron letters 2013 v.54 pp. 5920-5923
- active sites; chemical reactions; electrons; organic compounds; reaction mechanisms
- ... The reaction mechanism for mechanochemical synthesis of dibenzophenazine was theoretically investigated in terms of the vibronic coupling density, which describes the interactions between electrons and nuclear motions. The concept theoretically indicates experimentally observed reactive sites that cannot be explained by the conventional frontier orbital theory. The results of vibronic coupling den ...