High-level ab initio characterization of the multichannel Cl(2P3/2) + C2H5I reaction

Csaba Rudner; Balázs Gruber; Gábor Czakó

doi:10.1039/d6cp00933f

January 1, 2026Physical Chemistry Chemical Physics

High-level ab initio characterization of the multichannel Cl(2P3/2) + C2H5I reaction

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Key Points

The study aims to characterize the potential energy surface of the Cl(2P3/2) + C2H5I reaction using advanced electronic structure methods.
Utilized highly-accurate electronic structure computations to model the reaction.
Explored hydrogen- and iodine-abstraction pathways and various substitution routes.
Identified distinct reaction pathways including both hydrogen and iodine abstraction.
Mapped several substitution routes demonstrating the complexity of the reaction dynamics.

Implication

High-level computations describe reaction pathways in the Cl(2P3/2) + C2H5I reaction, indicating potential mechanisms.

Abstract

The potential energy surface (PES) of the Cl(2P3/2) + C2H5I reaction is described by highly-accurate electronic structure computations, covering both hydrogen- and iodine-abstraction pathways and several substitution routes proceeding through...

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Cite This Study

Rudner et al. (2026) studied this question.

synapsesocial.com/papers/6a1bd1745783ba022b6fd044 https://doi.org/10.1039/d6cp00933f

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High-level ab initio characterization of the multichannel Cl(2P3/2) + C2H5I reaction

Key Points

Implication

Abstract

Discussion

Cite This Study

High-level ab initio characterization of the multichannel Cl(2P3/2) + C2H5I reaction

Key Points

Implication

Abstract

Discussion

Cite This Study

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