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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 8 Authors
- Tetrahedron 2017
- calorimetry; chemical reactions; chemical structure; milling; nuclear magnetic resonance spectroscopy; organic compounds
- ... Compared mechanosynthesis of two condensed 1,4-diazines were investigated in ball milling conditions from o-phenylenediamine. 13C CP-MAS NMR revealed a hemiaminal intermediate for dibenzo[a,c]phenazine synthesis accumulated under mechanical action, as confirmed by calorimetry. Such intermediate, which is not detected in the case of 2,3-diphenylquinoxaline synthesis, provides experimental evidence ...