Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 135, Issue 15, Pages 5582-5587Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja309763f
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Funding
- Ministry of Education, Culture, Sports, Science, and Technology of Japan [20108001, 20245006, 24350019, 23750035, 20036008, 20038007]
- Next Generation Super Computing Project (Nanoscience Project) from the Ministry of Education, Culture, Sports, Science, and Technology of Japan
- Nanotechnology Support Project from the Ministry of Education, Culture, Sports, Science, and Technology of Japan
- Japan Society for the Promotion of Science (JSPS)
- Grants-in-Aid for Scientific Research [23750035, 22000009, 20108001] Funding Source: KAKEN
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The reaction mechanism of the Diels-Alder reaction of paramagnetic endohedral metallofullerene, La@C-82, and 1,2,3,4,5-pentamethylcyclopentadiene was studied theoretically and experimentally. Theoretical calculations revealed that this reaction proceeds via a concerted mechanism that includes formation of a stable intermediate. The activation energy of a retro-Diels-Alder reaction was also studied experimentally, which is in good agreement with theoretical results.
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