DFT study of interaction of acetylene and C70 fullerene molecules
The interaction between the C70 fullerene and acetylene was investigated using DFT calculations (DFT/B3LYP/6–31G (d, p)). It is shown that the C72H2 formation proceeds through sequential [2 + 1], [2 + 2], and [3 + 2] cycloaddition reactions. The [2 + 1] and [2 + 2] pathways lead to the formation of...
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| Autori principali: | , , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
Elsevier
2025-12-01
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| Serie: | Chemical Physics Impact |
| Soggetti: | |
| Accesso online: | http://www.sciencedirect.com/science/article/pii/S2667022425001471 |
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