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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...

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Detalles Bibliográficos
Autores principales:	Livas, Charalampos G., Raptis, Dionysios, Tylianakis, Emmanuel, Froudakis, George E.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
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

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