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- Haruta, Naoki, et al. Show all 5 Authors
- Journal of physical chemistry 2019 v.123 no.35 pp. 21581-21587
- catalytic activity; chemical bonding; density functional theory; forces; mathematics and statistics; mechanochemistry; reaction mechanisms
- ... Dibenzophenazine was recently synthesized mechanochemically at a high yield. On the basis of experimental kinetics and theoretical vibronic coupling density analysis, this efficient synthesis has been expected to involve two types of reaction mechanisms. In this study, the reaction pathways, including the catalytic effect of water, are determined using density functional theory. The lowest-energy ...