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This is a Quantitative Study study.

September 16, 2025Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry :Open Access

Investigation of Thermodynamic Properties of Halomethanes Using High-Level Ab Initio Computations: Evaluation of Enthalpy of Formation and Carbon-Halogen Bond Dissociation Energies

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Authors

IAIbrahim E. AwadTafila Technical University

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Implication

This investigation computes enthalpy of formation and bond dissociation energies in halomethanes, suggesting G3MP2 and G4 methods offer high accuracy.

Key Points

High-level ab initio computations reveal accurate predictions of bond dissociation energies in halomethanes.
Methods G3MP2 and G4 showed excellent agreement with experimental data, particularly for halomethanes with Cl and Br.
The analysis employed HF, MP2, and B3LYP alongside CBS-QB3, G3MP2, and G4 methods, yielding consistent results.
Comparative benchmarks with G4 values affirm the reliability of calculated thermodynamic properties.

Cite This Study

Ibrahim E. Awad (2025) studied this question.

synapsesocial.com/papers/68d454c531b076d99fa5a093 https://doi.org/10.33435/tcandtc.1544483

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Implication

This investigation computes enthalpy of formation and bond dissociation energies in halomethanes, suggesting G3MP2 and G4 methods offer high accuracy.