What question did this study set out to answer?

Establish a consistent computational foundation for calculating the heats of formation of alcohols and ethers using ab initio quantum chemical calculations and molecular mechanics.

April 1, 1992Journal of the American Chemical Society

Heats of formation of organic molecules. 2. The basis for calculations using either ab initio or molecular mechanics methods. Alcohols and ethers

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Authors

NANorman L. AllingerUniversity of Georgia LSLawrence R. SchmitzMarshall University IMIoan MoţocMax Planck Society

Discussion

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Implication

Computational modeling demonstrates accurate derivation of heats of formation in alcohols and ethers, indicating consistent energetic parameters between ab initio and molecular mechanics methods.

Key Points

Establish a consistent computational foundation for calculating the heats of formation of alcohols and ethers using ab initio quantum chemical calculations and molecular mechanics.
Evaluated molecular structures and thermochemical energies of various alcohol and ether molecules.
Implemented electronic structure ab initio methods in tandem with empirical molecular mechanics force fields to parameterize thermochemical properties.
Demonstrated reliable derivation of heats of formation across standard classes of aliphatic alcohols and ethers.
Established baseline parameters that align quantum mechanical results with molecular mechanics energy functions for oxygen-containing functional groups.

Cite This Study

Allinger et al. (1992) studied this question.

synapsesocial.com/papers/6a1ecba0f06fde024c9a6a98 https://doi.org/10.1021/ja00034a019

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Implication

Computational modeling demonstrates accurate derivation of heats of formation in alcohols and ethers, indicating consistent energetic parameters between ab initio and molecular mechanics methods.

Heats of formation of organic molecules. 2. The basis for calculations using either ab initio or molecular mechanics methods. Alcohols and ethers

Discussion

Member takes

Implication

Key Points

Cite This Study

Heats of formation of organic molecules. 2. The basis for calculations using either ab initio or molecular mechanics methods. Alcohols and ethers

Discussion

Member takes

Implication

Key Points

Cite This Study

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