《Linker substituents control thermodynamic stability in metal organic frameworks》 was written by Novendra, Novendra; Marrett, Joseph M.; Katsenis, Athanassios D.; Titi, Hatem M.; Arhangelskis, Mihails; Friscic, Tomislav; Navrotsky, Alexandra. Formula: C3H3BrN2 And the article was included in Journal of the American Chemical Society in 2020. The article conveys some information:
We report the first systematic exptl. and theor. study of the relationship between the linker functionalization and the thermodn. stability of metal-organic frameworks (MOFs) using a model set of eight isostructural zeolitic imidazolate frameworks (ZIFs) based on 2-substituted imidazolate linkers. The frameworks exhibit a significant (30 kJ·mol-1) variation in the enthalpy of formation depending on the choice of substituent, which is accompanied by only a small change in molar volume. These energetics were readily reproduced by d. functional theory (DFT) calculations We show that these variations in the enthalpy of MOF formation are in linear correlation to the readily accessible properties of the linker substituent, such as the Hammett σ-constant or electrostatic surface potential. These results provide the first quantifiable relationship between the MOF thermodn. and the linker structure, suggesting a route to design and tune MOF stability. The results came from multiple reactions, including the reaction of 2-Bromo-1H-imidazole(cas: 16681-56-4Formula: C3H3BrN2)
2-Bromo-1H-imidazole(cas: 16681-56-4) is a member of imidazole. Its exclusive structural characteristics with enviable electron-rich features are favorable for imidazole-based fused heterocycles to bind efficiently with an array of enzymes and receptors in biological systems through various weak interactions like hydrogen bonds, ion-dipole, cation-π, π-π stacking, coordination, Van der Waals forces, hydrophobic effects, etc., and therefore they demonstrate widespread bioactivities. Formula: C3H3BrN2
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem