A new grand-canonical potential for the thermodynamic description of the reactions in solutions with constant pH
Journal of Molecular Liquids(2021)
摘要
•Legendre transformation makes reaction free energy dependent on pH of the solution.•For the different pH, different sites on the target molecule can be attacked.•Migration of the Pt-complex along the substrate in pH dependence can be explained.•Strategy for calculation of a relatively very accurate pKa is suggested.
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关键词
Legendre transformation,Reaction at constant pH,DFT calculations,Bioinorganic interactions,Gibbs-Alberty free energy
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