April 29, 2024The Journal of Physical Chemistry A

Radical Stereochemistry: Accounting for Diastereomers in Kinetic Mechanism Development

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Stereoisomer resolution distinguishes diastereomers in reacting flows while reducing redundant species additions in kinetic mechanisms from 133% to 41%.
Evaluating NUIGMech1.1 shows nonredundant expansion lowers added oxidation species from 2231 to 694, and over 25% of pyrolysis species require AMChI keys.
Automated mechanism generation with transition state stereochemistry captures fleeting isomer structures across roughly one-third of pyrolysis reactions.

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Implication

Computational framework demonstrates compact diastereomer resolution in kinetic mechanism development, suggesting improved precision for modeling reacting flows.

Cite This Study

Copan et al. (2024) studied this question.

synapsesocial.com/papers/68e6d055b6db64358764e075 https://doi.org/10.1021/acs.jpca.4c01060

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Implication

Computational framework demonstrates compact diastereomer resolution in kinetic mechanism development, suggesting improved precision for modeling reacting flows.

Radical Stereochemistry: Accounting for Diastereomers in Kinetic Mechanism Development

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Implication

Cite This Study

Radical Stereochemistry: Accounting for Diastereomers in Kinetic Mechanism Development

Key Points

Discussion

Implication

Cite This Study

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