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April 15, 2026Journal of Chemical Theory and Computation

Free Energy of a Solvent Molecule: Conventional Ideal Gas Approximation versus Experimental Thermodynamics Data

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Authors

EEEgor A. EliseevN.D. Zelinsky Institute of Organic ChemistryJVJulia A. VelmiskinaN.D. Zelinsky Institute of Organic ChemistryNKNikolai V. KrivoshchapovN.D. Zelinsky Institute of Organic Chemistry

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Overview

Compares free energy calculations for solvents, suggesting experimental data improves accuracy in modeling solvent reactions.

Key Points

  • This research aims to assess the accuracy of free energy contributions from solvent molecules using both computational and experimental approaches.
  • Extracted free energy contributions from experimental thermodynamics data for several solvents.
  • Compared these results to values calculated using conventional computational approaches.
  • Benchmarked findings on solvent-ligand exchange reactions with measured enthalpies and entropies.
  • Conventional methods typically yield free energy contributions less than 1 kcal/mol from experimental data.
  • In some cases, deviations reached approximately 2 kcal/mol.
  • Experimental free energy contributions showed improved accuracy for solvent-ligand exchange reactions by 1-2 kcal/mol.

Cite This Study

Eliseev et al. (2026) studied this question.

synapsesocial.com/papers/69df2b49e4eeef8a2a6b0313https://doi.org/10.1021/acs.jctc.6c00136
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