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- Haruta, Naoki, et al. Show all 3 Authors
- Tetrahedron 2014 v.70 pp. 3510-3513
- active sites; butadienes; cycloaddition reactions; ethylene; fullerene
- ... We theoretically investigate multiple cycloadditions of butadienes to fullerene C60 with the concept of vibronic coupling density (VCD) as a reactivity index. Recently, we have clarified that C60 bears ethylene moieties at its reactive sites as functional groups, on the basis of VCD. In this study, we calculate the VCDs of C60 adducts with n butadienes (n=1, …, 5) and show that the ethylene moieti ...
- 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 ...