Prediction of Hydrogen-Bonding Interaction Free Energies with Two New Molecular Descriptors DOI Creative Commons
William E. Acree, Costas Panayiotou

Liquids, Год журнала: 2025, Номер 5(2), С. 12 - 12

Опубликована: Апрель 17, 2025

This work is a continuation of our recent on the prediction hydrogen-bonding (HB) interaction enthalpies. In present work, simple method proposed for HB free energies. Quantum chemical (QC) calculations are combined with Linear Solvation Energy Relationship (LSER) approach determination novel QC-LSER molecular descriptors and development method. Each hydrogen-bonded molecule characterized by an acidity or proton donor capacity, αG, and/or basicity acceptor βG. These suffice energy when interacting molecules possess one acidic basic site. this case two molecules, 1 2, their overall cαG1βG2+βG1αG2, where c universal constant equal to (ln10)RT = 5.71 kJ/mol at 25 °C. holds true over full composition range, that is, regardless which solute solvent. complex multi-sited possessing more than distant site type sites, sets αG βG needed, as in any solvent same solute. Descriptors reported number common but they may be obtained other interest from its surface charge distribution already available easily via relatively cheap DFT/basis-set QC calculations. The new predictive scheme validated against corresponding estimations widely used Abraham’s LSER model. developments previous useful solvation studies biochemical systems and, particularly, equation-of-state thermodynamics. strengths limitations critically discussed.

Язык: Английский

Prediction of Hydrogen-Bonding Interaction Free Energies with Two New Molecular Descriptors DOI Creative Commons
William E. Acree, Costas Panayiotou

Liquids, Год журнала: 2025, Номер 5(2), С. 12 - 12

Опубликована: Апрель 17, 2025

This work is a continuation of our recent on the prediction hydrogen-bonding (HB) interaction enthalpies. In present work, simple method proposed for HB free energies. Quantum chemical (QC) calculations are combined with Linear Solvation Energy Relationship (LSER) approach determination novel QC-LSER molecular descriptors and development method. Each hydrogen-bonded molecule characterized by an acidity or proton donor capacity, αG, and/or basicity acceptor βG. These suffice energy when interacting molecules possess one acidic basic site. this case two molecules, 1 2, their overall cαG1βG2+βG1αG2, where c universal constant equal to (ln10)RT = 5.71 kJ/mol at 25 °C. holds true over full composition range, that is, regardless which solute solvent. complex multi-sited possessing more than distant site type sites, sets αG βG needed, as in any solvent same solute. Descriptors reported number common but they may be obtained other interest from its surface charge distribution already available easily via relatively cheap DFT/basis-set QC calculations. The new predictive scheme validated against corresponding estimations widely used Abraham’s LSER model. developments previous useful solvation studies biochemical systems and, particularly, equation-of-state thermodynamics. strengths limitations critically discussed.

Язык: Английский

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