RRKM-ME for Unimolecular Reactions Involving Intermediates with Multiple Conformers: Ozonolysis of Cyclopentene

Hanhao Chen; Lingyu Wang; Liming Wang

doi:10.1039/d5cp05023e

January 1, 2026Physical Chemistry Chemical Physics

RRKM-ME for Unimolecular Reactions Involving Intermediates with Multiple Conformers: Ozonolysis of Cyclopentene

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Key Points

The aim is to analyze unimolecular reactions of cyclopentene ozonolysis involving intermediates with multiple conformers using RRKM-ME.
Conduct RRKM-ME calculations in gas-phase reactions.
Partition reactants and intermediates into energy grains.
Calculate unimolecular rate coefficients for each energy grain.
Identified the effect of multiple conformers on reaction rates.
Demonstrated specific energy partitioning methods impact unimolecular reactions.
Found variations in the rate coefficients due to conformational differences.

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Implication

RRKM-ME calculations reveal unimolecular reaction dynamics in cyclopentene ozonolysis, highlighting energy partitioning effects.

Abstract

In the RRKM-ME calculations of gas-phase unimolecular reactions, reactants and intermediates are first uniformly partitioned into energy grains. The unimolecular rate coefficient k(E) within each grain is calculated using RRKM...

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Chen et al. (2026) studied this question.

synapsesocial.com/papers/6992b4139b75e639e9b08fbf https://doi.org/10.1039/d5cp05023e

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RRKM-ME for Unimolecular Reactions Involving Intermediates with Multiple Conformers: Ozonolysis of Cyclopentene

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

RRKM-ME for Unimolecular Reactions Involving Intermediates with Multiple Conformers: Ozonolysis of Cyclopentene

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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