What question did this study set out to answer?

To develop a bond and group equivalent scheme for accurately calculating the heats of formation of aldehydes and ketones using ab initio 6–31G* computational energies.

May 1, 1992Journal of Physical Organic Chemistry

Heats of formation of organic molecules by ab initio calculations. Aldehydes and ketones

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Authors

LSLawrence R. SchmitzMarshall University IMIoan MoţocMax Planck Society CBCharles F. BenderCalifornia Institute of Technology

Discussion

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Implication

Computational modeling study demonstrates accurate heats of formation for 24 aldehydes and ketones with low error, indicating a reliable method to predict missing thermodynamic data.

Key Points

To develop a bond and group equivalent scheme for accurately calculating the heats of formation of aldehydes and ketones using ab initio 6–31G* computational energies.
Constructed a bond and group equivalent conversion scheme based on ab initio 6–31G* quantum chemical energy calculations.
Tested the scheme against experimental heat of formation values across 24 aldehydes and ketones, then generated predictions for an additional seven compounds.
Obtained a root-mean-square (RMS) error of 0.46 kcal mol⁻¹ in calculated heats of formation across the validation set of 24 aldehydes and ketones.
Predicted reliable heats of formation for seven carbonyl compounds with previously uncertain or unrecorded experimental values, while identifying persistent calculation discrepancies in norbornanones.

Cite This Study

Schmitz et al. (1992) studied this question.

synapsesocial.com/papers/6a851d0ce2b09e0abaacf1d7 https://doi.org/10.1002/poc.610050502

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Implication

Computational modeling study demonstrates accurate heats of formation for 24 aldehydes and ketones with low error, indicating a reliable method to predict missing thermodynamic data.

Heats of formation of organic molecules by ab initio calculations. Aldehydes and ketones

Discussion

Member takes

Implication

Key Points

Cite This Study

Heats of formation of organic molecules by ab initio calculations. Aldehydes and ketones

Discussion

Member takes

Implication

Key Points

Cite This Study

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