Effect of Ligand Aromaticity on Cyclohexane and Benzene Sorption in IRMOFs: A Computational Study.
Journal
The journal of physical chemistry. B
ISSN: 1520-5207
Titre abrégé: J Phys Chem B
Pays: United States
ID NLM: 101157530
Informations de publication
Date de publication:
13 Dec 2023
13 Dec 2023
Historique:
medline:
13
12
2023
pubmed:
13
12
2023
entrez:
13
12
2023
Statut:
aheadofprint
Résumé
A series of four isoreticular MOFs (IRMOF-1, -10, -14, and -16) were selected for a computational investigation of the effect of ligand aromaticity on the adsorption capacity of an aromatic VOC (benzene) compared to its nonaromatic analog (cyclohexane). The affinity of the adsorbates was evaluated by calculating Henry's constants and adsorption enthalpies. It has been evidenced that while
Identifiants
pubmed: 38088922
doi: 10.1021/acs.jpcb.3c06886
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM