High‐Pressure Reaction Profiles and Activation Volumes of 1,3‐Cyclohexadiene Dimerizations Computed by the Extreme Pressure‐Polarizable Continuum Model (XP‐PCM)

Quantum chemical calculations are reported for the thermal dimerizations of 1,3‐cyclohexadiene at 1 atm and high pressures up to the GPa range. Computed activation enthalpies of plausible dimerization pathways at 1 atm agree well with the experiment activation energies and the values from previous c...

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Detalles Bibliográficos
Autores principales: Chen, Bo, Houk, K. N., Cammi, Roberto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9320931/
https://www.ncbi.nlm.nih.gov/pubmed/35286727
http://dx.doi.org/10.1002/chem.202200246

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9320931/
https://www.ncbi.nlm.nih.gov/pubmed/35286727
http://dx.doi.org/10.1002/chem.202200246

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