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Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies
The reactivities of 2‐butyne, cycloheptyne, cyclooctyne, and cyclononyne in the 1,3‐dipolar cycloaddition reaction with methyl azide were evaluated through DFT calculations at the M06‐2X/6‐311++G(d)//M06‐2X/6‐31+G(d) level of theory. Computed activation free energies for the cycloadditions of cycloa...
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| Publicado no: | Chemistry |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
John Wiley and Sons Inc.
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6519225/ https://ncbi.nlm.nih.gov/pubmed/30779472 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/chem.201900295 |
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