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Multiscale Theoretical Study of Sulfur Dioxide (SO(2)) Adsorption in Metal–Organic Frameworks
In the present work, we used DFT in order to study the interaction of SO(2) with 41 strategically functionalized benzenes that can be incorporated in MOF linkers. The interaction energy of phenyl phosphonic acid (–PO(3)H(2)) with SO(2) was determined to be the strongest (−10.1 kcal/mol), which is ab...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10096088/ https://www.ncbi.nlm.nih.gov/pubmed/37049885 http://dx.doi.org/10.3390/molecules28073122 |