| 1. |
- Obeso, Juan L., et al.
(författare)
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Lewis Acid-Catalyzed Ring-Opening Alcoholysis of Cyclohexene Oxide : The Role of Open Metal Sites in the Bi(III)-based Metal-Organic Framework SU-101
- 2023
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Ingår i: ChemCatChem. - 1867-3880 .- 1867-3899. ; 15:13
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Tidskriftsartikel (refereegranskat)abstract
- SU-101 was screened for the acid-catalyzed ring-opening alcoholysis of cyclohexene oxide. Results indicated access to open metal sites within SU-101, a fundamental requirement (Lewis acid Bi+3 sites) for this reaction. In addition, SU-101 exhibited high chemical stability, demonstrated by retaining its crystalline structure after the reaction. The cyclohexene conversion was estimated to be 99.8, 96.8, and 14.3 % at 40 °C for methanol, ethanol, and propanol, respectively. Also, SU-101 demonstrated an outstanding catalytic cyclability performance for five cycles without losing catalytic activity.
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| 2. |
- López-Olvera, Alfredo, 1989-, et al.
(författare)
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SO2 Capture at Low Pressure in a Prototypical MIL-53 Aluminum MOF Family : The Influence of Pore Expansion
- 2023
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Ingår i: Inorganic Chemistry. - 0020-1669 .- 1520-510X. ; 62:51, s. 20901-20905
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Tidskriftsartikel (refereegranskat)abstract
- Not only is excellent performance in SO2 capture by porous materials (uptake above 17 mmol g–1) relevant, but also finding a correlation between the architecture changes into a family and their SO2 adsorption is very useful. In this contribution, we studied the SO2 adsorption behavior (at very low pressure) of an Al(III)-MOF family that shares the pore architecture of MIL-53. The results indicate an inversely proportional trend for the SO2 capture and pore expansion, since by increasing the length of the channel pore, the SO2 uptake gradually decreases. In addition, this trend is clearly observed in the heat of adsorption, which describes the interaction between the SO2 molecule and the μ-OH functional group. These finding are supported by experimental analysis and computational studies.
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| 3. |
- Medel, Erika, et al.
(författare)
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Encapsulation of dopamine within SU-101 : insights by computational chemistry
- 2023
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Ingår i: Chemical Communications. - 1359-7345 .- 1364-548X. ; 59:56, s. 8684-8687
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Tidskriftsartikel (refereegranskat)abstract
- Encapsulating and protecting dopamine from oxidation is a difficult challenge. We propose to use SU-101 BioMOF as a dopamine host, where we study different adsorption scenarios by a robust computational approach. Our results show that dopamine encapsulation is feasible with the formation of non-covalent interactions within the SU-101 pores. These computational results have been corroborated experimentally.
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| 4. |
- Svensson Grape, Erik, et al.
(författare)
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A Robust and Biocompatible Bismuth Ellagate MOF Synthesized Under Green Ambient Conditions
- 2020
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Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 1520-5126 .- 0002-7863. ; 142:39, s. 16795-16804
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Tidskriftsartikel (refereegranskat)abstract
- The first bioinspired microporous metal-organic framework (MOF) synthesized using ellagic acid, a common natural antioxidant and polyphenol building unit, is presented. Bi2O(H2O)2(C14H2O8)·nH2O (SU-101) was inspired by bismuth phenolate metallodrugs, and could be synthesized entirely from nonhazardous or edible reagents under ambient aqueous conditions, enabling simple scale-up. Reagent-grade and affordable dietary supplement-grade ellagic acid was sourced from tree bark and pomegranate hulls, respectively. Biocompatibility and colloidal stability were confirmed by in vitro assays. The material exhibits remarkable chemical stability for a bioinspired MOF (pH = 2-14, hydrothermal conditions, heated organic solvents, biological media, SO2 and H2S), attributed to the strongly chelating phenolates. A total H2S uptake of 15.95 mmol g-1 was recorded, representing one of the highest H2S capacities for a MOF, where polysulfides are formed inside the pores of the material. Phenolic phytochemicals remain largely unexplored as linkers for MOF synthesis, opening new avenues to design stable, eco-friendly, scalable, and low-cost MOFs for diverse applications, including drug delivery.
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| 5. |
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| 6. |
- Goode-Romero, Guillermo, et al.
(författare)
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New information of dopaminergic agents based on quantum chemistry calculations
- 2020
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Ingår i: Scientific Reports. - : Springer Science and Business Media LLC. - 2045-2322. ; 10:1
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Tidskriftsartikel (refereegranskat)abstract
- Dopamine is an important neurotransmitter that plays a key role in a wide range of both locomotive and cognitive functions in humans. Disturbances on the dopaminergic system cause, among others, psychosis, Parkinson's disease and Huntington's disease. Antipsychotics are drugs that interact primarily with the dopamine receptors and are thus important for the control of psychosis and related disorders. These drugs function as agonists or antagonists and are classified as such in the literature. However, there is still much to learn about the underlying mechanism of action of these drugs. The goal of this investigation is to analyze the intrinsic chemical reactivity, more specifically, the electron donor-acceptor capacity of 217 molecules used as dopaminergic substances, particularly focusing on drugs used to treat psychosis. We analyzed 86 molecules categorized as agonists and 131 molecules classified as antagonists, applying Density Functional Theory calculations. Results show that most of the agonists are electron donors, as is dopamine, whereas most of the antagonists are electron acceptors. Therefore, a new characterization based on the electron transfer capacity is proposed in this study. This new classification can guide the clinical decision-making process based on the physiopathological knowledge of the dopaminergic diseases.
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| 7. |
- Ibarra, Ilich A., et al.
(författare)
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Adsorption Properties of MFM-400 and MFM-401 with CO2 and Hydrocarbons : Selectivity Derived from Directed Supramolecular Interactions
- 2016
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Ingår i: Inorganic Chemistry. - : American Chemical Society (ACS). - 0020-1669 .- 1520-510X. ; 55:15, s. 7219-7228
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Tidskriftsartikel (refereegranskat)abstract
- ([Sc-2(OH)(2)(BPTC)]) (H4BPTC = biphenyl-3,3',5,5'-tetracarboxylit acid), MFM-400 (MFM = Manchester Framework Material; previously designated NOTT), and ([Sc(OH)-(TDA)]) (H(2)TDA = thiophene-2,5-dicarboxylic acid), MFM-401, both show xelective and, reversible capture of CO2. In particular, MFM-400 exhibits a reasonably high CO2 uptake at low pressures and competitive CO2/N-2 selectivity coupled to a moderate isosteric heat of adsorption (Q(st)) for CO2 (29.5 kJ mol(-1)) at zero coverage, thus affording a facile uptake release process. Grand canonical Monte Carlo (GCMC) and density functional theory (DFT) computational analyses of CO2 uptake in both materials confirmed preferential adsorption sites consistent with the higher CO2 uptake observed experimentally for MFM-400 over MFM-401 at low pressures. For MFM-400, the Sc-OH group participates in moderate interactions with CO2 (Q(st) = 33.5 kJ mol(-1)), and these are complemented by weak hydrogen-bonding interactions (O center dot center dot center dot H-C = 3.10-3.22 angstrom) from four surrounding aromatic -CH groups. In the case of MFM-401, adsorption is provided by cooperative interactions of CO2 with the Sc-OH group and one C-H group. The binding energies obtained by DFT analysis for the adsorption sites for both materials correlate well with the observed moderate isosteric heats of adsorption for CO2. GCMC simulations for both materials confirmed higher uptake of EtOH compared with nonpolar vapors of toluene and. cydohexane. This is in good Correlation with the experimental data, and DFT analysis confirmed the formation of a strong hydrogen bond between EtOH and the hydrogen atom of the hydroxyl group of the MFM-400 and MFM-401 framework (FIAT) with H-O-EtOH center dot center dot center dot H-O-FW distances of 1.77 arid 1.75 angstrom, respectively. In addition, the accessible regeneration of MFM-400 and MFM-401 and release of CO2 potentially provide minimal economic and environmental penalties.
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| 8. |
- Svensson Grape, Erik, et al.
(författare)
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Efficient removal of aqueous pharmaceutical pollutants by a robust anionic zirconium ellagate framework
- 2024
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Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
- Emerging organic contaminants (EOCs) in water, such as pharmaceutical compounds, are of growing environmental concern and there is a need to develop new materials and technologies for their efficient removal. A highly porous and exceptionally stable anionic zirconium ellagate metal-organic framework (MOF), denoted SU-102, was developed and utilized to remove EOCs from water, including real municipal wastewater treatment plant (WWTP) effluent. SU-102 adsorbs cationic EOCs with particularly high efficiencies and of the 17 pharmaceutical EOCs detected in WWTP effluent all 9 cationic species were removed with efficiencies of at least 79.0-99.6%, emphasizing the significance of framework charge on selectivity. As a second mechanism of EOC removal, SU-102 photodegraded the antibiotic sulfamethazine under visible light. SU-102 is synthesized from ellagic acid, an edible polyphenol building unit, highlighting the possibility of creating stable high-performance multifunctional materials from sustainably sourced plant-based components.
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