Producción CyT
Artículo
Autoría
BERNINI, MARIA CELESTE
;
Akhbari, Kamran
;
García Blanco, Andrés Alberto
;
White, Jonathan M.
Fecha
2022
Editorial y Lugar de Edición
AMER CHEMICAL SOC
Revista
CRYSTAL GROWTH & DESIGN
AMER CHEMICAL SOC
Resumen
Información suministrada por el agente en
SIGEVA
In this study, a new Ca-based metal?organic framework (MOF) was designed by the solvent effect. In fact, one known and one new Ca-based MOF with different structures were obtained by changing one reaction parameter (solvent). The structures of [Ca(BDC)(DMF)(H2O)]n (1) and [Ca(HBDC)(BDC)0.5(DMA)2]n (MUT-3) were compared to test the effect of solvent (DMF = dimethylformamide or DMA = dimethylacetamide) on the architectures of the resulting frameworks. Both compounds were computationally character...
In this study, a new Ca-based metal?organic framework (MOF) was designed by the solvent effect. In fact, one known and one new Ca-based MOF with different structures were obtained by changing one reaction parameter (solvent). The structures of [Ca(BDC)(DMF)(H2O)]n (1) and [Ca(HBDC)(BDC)0.5(DMA)2]n (MUT-3) were compared to test the effect of solvent (DMF = dimethylformamide or DMA = dimethylacetamide) on the architectures of the resulting frameworks. Both compounds were computationally characterized by means of Monte Carlo simulations to obtain their void fractions, accessible surface areas, pore size distributions, and pore volumes. Additionally, grand canonical Monte Carlo simulations were performed to determine the potential of both MOFs as likely drug carriers for 5-fluorouracil (5-FU) as an anticancer drug. Adsorption isotherms, snapshots, the energy of adsorption, and radial distribution functions were calculated. The obtained results showed higher pore volume and accessible surface area and amount of 5-FU loading for MUT-3 compared to compound 1.
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Palabras Clave
5-FLUOROURACILMONTE CARLO SIMULATIONSSOLVENT EFFECTCa-MOFs