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Dynamics, transition states, and timing of bond formation in Diels–Alder reactions
The time-resolved mechanisms for eight Diels–Alder reactions have been studied by quasiclassical trajectories at 298 K, with energies and derivatives computed by UB3LYP/6-31G(d). Three of these reactions were also simulated at high temperature to compare with experimental results. The reaction traje...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3420159/ https://ncbi.nlm.nih.gov/pubmed/22753502 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1209316109 |
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