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February 22, 2026The Journal of Physical Chemistry AOpen Access

Correlated Molecular Orbital Theory Predictions of Hydrogen-Containing Halomethane Thermochemistry: Heats of Formation, C–H Bond Dissociation Energies, and p K a Values

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Authors

TAThomas Dalton AndressCSCole SeelyMMMargherita Miele

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Overview

Research calculates thermochemical properties of hydrogen-containing halomethanes, indicating significant acidity variations.

Key Points

  • This research aims to calculate important thermochemical properties like heats of formation and pKa values for hydrogen-containing halomethanes.
  • Calculated heats of formation, bond dissociation energies, and pKa values using correlated molecular orbital theory.
  • Used G3(MP2) and Feller-Peterson-Dixon methods to assess various compounds including iodine-containing halomethanes.
  • Compared calculated gas phase acidities with experimental data for validation.
  • Gas phase acidities generally align with experimental values within ±4 kJ/mol, except for CH2F2 which shows a 40 kJ/mol discrepancy.
  • Aqueous pKa values span from 53.6 for CH3F to 28.0 for CHF2I, with the latter showing unexpectedly high acidity.
  • Confirmed predictive validity through a case study of CHBrCl2, demonstrating effective deprotonation with lithium amides.

Cite This Study

Andress et al. (2026) studied this question.

synapsesocial.com/papers/699a9d3c482488d673cd30a6https://doi.org/10.1021/acs.jpca.5c08066
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