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Elaborating H-bonding effect and excited state intramolecular proton transfer of 2-(2-hydroxyphenyl)benzothiazole based D-π-A fluorescent dye.
Phys Chem Chem Phys
January 2025
Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, P. R. China.
2-(2-Hydroxyphenyl)benzothiazole (HBT) derivatives with donor-π-acceptor (D-π-A) structure have received extensive attention as a class of excited state intramolecular proton transfer (ESIPT) compounds in the fields of biochemistry and photochemistry. The effects of electron-donors (triphenylamine and anthracenyl), the position of substituents and solvent polarity on the fluorescence properties and ESIPT mechanisms of HBT derivatives were investigated through time-dependent density functional theory (TDDFT) calculations. Potential energy curves (PECs) and frontier molecular orbitals (FMOs) reveal that the introduction of the triphenylamine group on the benzene ring enhances intramolecular HB, thereby benefiting the ESIPT process.
View Article and Find Full Text PDFDynamical Disorder in the Mesophase Ferroelectric HdabcoClO: A Machine-Learned Force Field Study.
J Phys Chem C Nanomater Interfaces
January 2025
Department of Mechanical Engineering and Technology Management, Norwegian University of Life Sciences, N-1433 AS, Norway.
Hybrid molecular ferroelectrics with orientationally disordered mesophases offer significant promise as lead-free alternatives to traditional inorganic ferroelectrics owing to properties such as room temperature ferroelectricity, low-energy synthesis, malleability, and potential for multiaxial polarization. The ferroelectric molecular salt HdabcoClO is of particular interest due to its ultrafast ferroelectric room-temperature switching. However, so far, there is limited understanding of the nature of dynamical disorder arising in these compounds.
View Article and Find Full Text PDFH-F cross-polarization magic angle spinning dynamic nuclear polarization NMR investigation of advanced pharmaceutical formulations.
J Magn Reson
December 2024
Oral Product Development, Pharmaceutical Technology & Development, Operations, AstraZeneca, Gothenburg, Sweden.
A new 3.2 mm H-F-X magic angle spinning dynamic nuclear polarization NMR (MAS DNP-NMR) probe was developed with a unique coil design with separate radiofrequency channels for H excitation and C or F detection to enable acquisition of H-F cross-polarization (CP) MAS experiments, direct-detected F spectra with proton decoupling, and acquisition on C with simultaneous double decoupling on the H and 19F channels as well as H-F-C double-CP experiments under low temperature MAS DNP conditions. We use these sequences to study AZD2811, which is an active pharmaceutical ingredient (API), in its pure dry state as well as in its corresponding drug delivery formulation consisting of drug-loaded polymeric nanoparticles (PNPs).
View Article and Find Full Text PDFMolecular Dynamics Simulations of Supercritical Carbon Dioxide and Water using TraPPE and SWM4-NDP Force Fields.
J Phys Chem B
January 2025
Lawrence Livermore National Laboratory, Livermore, California 94550, United States.
The increased levels of carbon dioxide (CO) emissions due to the combustion of fossil fuels and the consequential impact on global climate change have made CO capture, storage, and utilization a significant area of focus for current research. In most electrochemical CO applications, water is used as a proton donor due to its high availability and mobility and use as a polar solvent. Additionally, supercritical CO is a promising avenue for electrochemical applications due to its unique chemical and physical properties.
View Article and Find Full Text PDFIndirect Detection of the Protons in and around Biradicals and their Mechanistic Role in MAS-DNP.
J Phys Chem Lett
January 2025
National High Magnetic Field Laboratory, Florida State University, 1800 E. Paul Dirac Dr, Tallahassee, Florida 32310, United States.
The contribution of protons in or near biradical polarizing agents in Dynamic Nuclear Polarization (DNP) has recently been under scrutiny. Results from selective deuteration and simulations have previously suggested that the role of protons in the biradical molecule depends on the strength of the electron-electron coupling. Here we use the cross effect DNP mechanism to identify and acquire H solid-state NMR spectra of the protons that contribute to propagation of the hyperpolarization, via an experimental approach dubbed Nuclear-Nuclear Double Resonance (NUDOR).
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