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Data-Efficient Active Learning for Thermodynamic Integration: Acidity Constants of BiVO in Water.
Chemphyschem
October 2024
Department of Physics and Astronomy and Thomas Young Centre, University College London, London, WC1E 6BT, United Kingdom.
The protonation state of molecules and surfaces is pivotal in various disciplines, including (electro-)catalysis, geochemistry, biochemistry, and pharmaceutics. Accurately and efficiently determining acidity constants is critical yet challenging, particularly when explicitly considering the electronic structure, thermal fluctuations, anharmonic vibrations, and solvation effects. In this research, we employ thermodynamic integration accelerated by committee Neural Network potentials, training a single machine learning model that accurately describes the relevant protonated, deprotonated, and intermediate states.
View Article and Find Full Text PDFTriptycene-Based Tripodal Molecular Platforms.
Chemistry
October 2024
Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nám. 2, 160 00, Prague 6, Czech Republic.
Molecular platforms are essential components of various surface-mounted molecular devices. Here, we document the synthesis of two universal triptycene-based tripodal pedestals featuring terminal alkynes in the axial position. We showcase their versatility by incorporating them into the structures of diverse functional molecules such as unidirectional light-driven molecular motors, photoswitches, and Brownian molecular rotors using standard cross-coupling reactions.
View Article and Find Full Text PDFStructural characterization and keto-enol tautomerization of 4-substituted pyrazolone derivatives with DFT approach.
J Mol Graph Model
September 2024
Department of Chemistry, Faculty of Arts and Sciences, Ordu University, 52200, Ordu, Turkey.
The synthesis of two pyrazolone derivative compounds, PYR-I(4-Acetyl-1-(4-chlorophenyl)-3-isopropyl-1H-pyrazol-5(4H)-one) and PYR-II1-(4-Chlorophenyl))-3-isopropyl-5-oxo-4,5-5-dihydro-1H-pyrazole-4-carbaldehyde, their characterization by FT-IR, NMR, UV-Vis and GC-MS techniques, and the evaluation of the keto-enol tautomerization process of the structures along with the DFT approach and spectral data were reported in this paper. Spectral findings indicated that PYR-I was stable at the keto state. The IR spectrum recorded in solid form showed that the PYR-II structure was stable in the enol state, while the NMR spectrum in the solution medium showed that it was stable in the keto state.
View Article and Find Full Text PDFAcidity Constants of Boronic Acids as Simply as Possible: Experimental, Correlations, and Prediction.
Molecules
June 2024
Faculty of Agriculture and Forestry, University of Warmia and Mazury, Oczapowskiego 2, 10-719 Olsztyn, Poland.
The wide use of boronic compounds, especially boronic acids and benzoxaboroles, in virtually all fields of chemistry is related to their specific properties. The most important of them are the ability to form cyclic esters with diols and the complexation of anions. In both cases, the equilibrium of the reaction depends mainly on the acidity of the compounds, although other factors must also be taken into account.
View Article and Find Full Text PDFPhotoacid-macroion assemblies: how photo-excitation switches the size of nano-objects.
Nanoscale
January 2024
Department of Chemistry and Pharmacy & Interdisciplinary Center for Molecular Materials, and Bavarian Polymer Institute Friedrich-Alexander Universität Erlangen-Nürnberg, Egerlandstr. 3, D-91058 Erlangen, Germany.
Electrostatic self-assembly of photoacids with oppositely charged macroions yields supramolecular nano-objects in aqueous solutions, whose size is controlled through light irradiation. Nano-assemblies are formed due to electrostatic attractions and mutual hydrogen bonding of the photoacids. Irradiation with UV light leads to the deprotonation of the photoacid and, consequently, a change in particle size.
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