Wyniki wyszukiwania dla: PROTON AFFINITY - MOST Wiedzy

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Wyniki wyszukiwania dla: PROTON AFFINITY

Wyniki wyszukiwania dla: PROTON AFFINITY

  • Proton affinity and proton transfer energy for selected organic molecules

    Publikacja

    - Rok 2005

    The Hartree-Fock method in 6-311G** molecular orbitals basis set has been applied to calculations of proton affinities and proton transfer reaction energies for water, methanol, acetaldehyde, ethanol, acetone, acetic acid, methyl acetate and ethyl acetate.

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  • Rotation Triggers Nucleotide-Independent Conformational Transition of the Empty β Subunit of F1-ATPase

    Publikacja

    F1-ATPase (F1) is the catalytic portion of ATP synthase, a rotary motor protein that couples proton gradients to ATP synthesis. Driven by a proton flux, the F1 asymmetric γ subunit undergoes a stepwise rotation inside the α3β3 headpiece and causes the β subunits’ binding sites to cycle between states of different affinity for nucleotides. These concerted transitions drive the synthesis of ATP from ADP and phosphate. Here, we study...

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  • Characterization of Bioactivity of Selective Molecules in Fruit Wines by FTIR and NMR Spectroscopies, Fluorescence and Docking Calculations

    Publikacja
    • K. Young-mo
    • M. Lubinska-Szczygeł
    • Y. Park
    • J. Deutsch
    • A. Ezra
    • P. Luksirikul
    • R. B. Shafreen
    • S. Gorinstein

    - MOLECULES - Rok 2023

    Fourier transform infrared (FTIR) and proton nuclear magnetic resonance (1H NMR) spectroscopies were applied to characterize and compare the chemical shifts in the polyphenols’ regions of some fruit wines. The obtained results showed that FTIR spectra (1800–900 cm−1) and 1H NMR (δ 6.5–9.3 ppm) of different fruit wines can be used as main indices of the year of vintage and quality of fruit wines. In addition to the classical determination...

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  • Proton transfer reactions for ionized water clusters

    Publikacja

    - CZECHOSLOVAK JOURNAL OF PHYSICS - Rok 2004

    Calculations of formation energies of the ionized water clusters and energies of reactions between small (including less than eight water molecules) neutral and positively ionized water clusters are presented. Moreover, we discuss some reaction paths between neutral and positively charged dimers, trimers and tetramers and proton transfer reactions (PTR) between cyclic clusters and H3O+ ions which can appear in beam experiments...

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  • Proton affinities of simple organic compounds

    Publikacja

    - CZECHOSLOVAK JOURNAL OF PHYSICS - Rok 2006

    The Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.

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  • Interaction of low energy electrons with formic acid monomer, dimer and trimer

    Publikacja

    Configurations of the formic acid monomer, dimer and trimer are presented. We have calculated the total energies for these structures. We have considered also the negatively charged clusters and discussed the possible pathways of interaction of low energy electrons with monomers and clusters. Calculations have been executed using 6-311G** and 6-311++G** basis sets. The electron affinities of monomer and clusters are presented....

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