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Calculated Aqueous Reduction Potentials of Neutral and Anionic Halogen Diatomic Molecules.

J Phys Chem A

August 2024

Department of Chemistry and Biochemistry, The University of Alabama, Tuscaloosa, Alabama 35487, United States.

Article Synopsis
  • The study calculates the free energy of hydration, electron affinities in gas and aqueous phases, and aqueous reduction potentials for halogens and their anions (F, Cl, Br, I, and others) using an advanced electronic structure method, yielding reliable results.
  • Gas phase electron affinities were derived from high-level quantum chemistry calculations, showing strong agreement with existing experimental data.
  • The research also predicts aqueous reduction potentials for various halogen species with a close correlation (within 0.06 V) to experimental values, expanding knowledge on redox couples that lack experimental data, especially for iodine and interhalogen anions.
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In the title compound, CHBrFNO, the oxa-diazole ring is essentially planar with a maximum deviation of 0.003 (2) Å. In the crystal, mol-ecular pairs are connected by N-H⋯N hydrogen bonds, forming dimers with an (8) motif.

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Developing an effective mRNA therapeutic often requires maximizing protein output per delivered mRNA molecule. We previously found that coding sequence (CDS) design can substantially affect protein output, with mRNA variants containing more optimal codons and higher secondary structure yielding the highest protein outputs due to their slow rates of mRNA decay. Here, we demonstrate that CDS-dependent differences in translation initiation and elongation rates lead to differences in translation- and deadenylation-dependent mRNA decay rates, thus explaining the effect of CDS on mRNA half-life.

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Synthesis, Theoretical Study, and Anticonvulsant Evaluation of N-Arylenaminones.

Chem Biodivers

May 2024

Laboratorio de Química Orgánica, CICATA Unidad Legaria, Instituto Politécnico Nacional, Legaria No. 694, 11500, Ciudad de México, México.

N-Arylenaminones are highly versatile compounds which can be synthesized in relatively simple ways. In this work we explored the synthesis of the four monosubstituted N-(4-R-phenyl)enaminones 3 a (R=NO), 3 b (R=F), 3 c (R=H), and 3 d (R=OMe) with the goal of determining the influence of the substituents' electronic effects on tautomer stability and biological activity. These compounds were analyzed by means of Density Functional Theory calculations (DFT), to evaluate the relative stability of the possible tautomers.

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The reaction of [NMe][BrF] with an excess of BrF leads to the compound [NMe][BrF]·BrF. It features molecular [(μ-F)(BrF)] anions of tetrahedron-like shape containing central μ-bridging F atoms coordinated by four BrF molecules. It is the most BrF-rich fluoridobromate anion by mass.

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