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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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Detalhes bibliográficos
Publicado no:Chemistry
Main Authors: Hamlin, Trevor A., Levandowski, Brian J., Narsaria, Ayush K., Houk, Kendall N., Bickelhaupt, F. Matthias
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2019
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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