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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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Vydáno v:Chemistry
Hlavní autoři: Hamlin, Trevor A., Levandowski, Brian J., Narsaria, Ayush K., Houk, Kendall N., Bickelhaupt, F. Matthias
Médium: Artigo
Jazyk:Inglês
Vydáno: John Wiley and Sons Inc. 2019
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On-line přístup: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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