Work

Practical Methodology in Kinetic Modeling for Complex Reactions: Weighted Error Manipulation to Allow Effective Model Evaluation in a Borderline SN Reaction

Year: 2025

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide This paper details a novel and mechanism-oriented approach to kinetic modeling of complex chemical reactions, which focuses on the importance of a detailed understanding of the reaction mechanism and appropriate experimental data collection in the development and evaluation of accurate reaction models. Instead of using traditional statistical indices centered on the experimental data, this approach introduces a fitting index based on a weighted continuous error range centered on simulated data to accomplish effective model evaluation. Also, as a practical example, the method was applied to distinguish a borderline S N reaction mechanism involving five elementary steps, and the results showed improved model fit compared to models involving solely S N 1 or S N 2 mechanisms. This approach provides a new aspect for model evaluation and validation in kinetic modeling based on both mechanistic understanding and experimental data.

Source: ACS Omega

DOI: 10.1021/acsomega.4c09609

Author: Yuya Orito

Institution: Daiichi-Sankyo (Japan)

Language: English

Topic: Chemical Reaction Mechanisms

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,935

Funder: Daiichi Sankyo Company