The pKa1 values and NBO charges of 32 carboxylate ligands and 31 N-heterocyclic ligands were calculated at 298.15 K with the B3LYP/6-31+G(d,p) level of calculations, which are useful to understand the water and thermal stability of Metal–Organic Frameworks (MOFs).
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.