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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Detalles Bibliográficos
Autores principales: Hamlin, Trevor A., Levandowski, Brian J., Narsaria, Ayush K., Houk, Kendall N., Bickelhaupt, F. Matthias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2019
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6519225/
https://www.ncbi.nlm.nih.gov/pubmed/30779472
http://dx.doi.org/10.1002/chem.201900295

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6519225/
https://www.ncbi.nlm.nih.gov/pubmed/30779472
http://dx.doi.org/10.1002/chem.201900295

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