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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...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| 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 |