Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations

[Image: see text] Carbon dioxide capture, corresponding to the recombination process of decarboxylation reactions of organic acids, is typically barrierless in the gas phase and has a relatively low barrier in aprotic solvents. However, these processes often encounter significant solvent-reorganizat...

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Detalles Bibliográficos
Autores principales: Zhou, Shaoyuan, Wang, Yingjie, Gao, Jiali
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8395672/
https://www.ncbi.nlm.nih.gov/pubmed/34467287
http://dx.doi.org/10.1021/jacsau.0c00110

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8395672/
https://www.ncbi.nlm.nih.gov/pubmed/34467287
http://dx.doi.org/10.1021/jacsau.0c00110

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