Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions

Periodic density-functional theory (DFT) calculations were used to predict the thermodynamic stability and the likelihood of interconversion between a series of halogen-bonded cocrystals. The outcomes of mechanochemical transformations were in excellent agreement with the theoretical predictions, de...

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Detalles Bibliográficos
Autores principales: Kumar, Lavanya, Leko, Katarina, Nemec, Vinko, Trzybiński, Damian, Bregović, Nikola, Cinčić, Dominik, Arhangelskis, Mihails
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10033997/
https://www.ncbi.nlm.nih.gov/pubmed/36970080
http://dx.doi.org/10.1039/d2sc06770f

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10033997/
https://www.ncbi.nlm.nih.gov/pubmed/36970080
http://dx.doi.org/10.1039/d2sc06770f

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