The use of the electrotopological state as a basis for predicting hydrogen abstraction rate coefficients: a proof of principle for the reactions of alkanes and haloalkanes with OH-Reference-Cited by-同舟云学术

The use of the electrotopological state as a basis for predicting hydrogen abstraction rate coefficients: a proof of principle for the reactions of alkanes and haloalkanes with OH

Published:2024 Issue:1 Volume:4 Page:18-34
ISSN:2634-3606
Container-title:Environmental Science: Atmospheres
language:en
Short-container-title:Environ. Sci.: Atmos.

Author:

McGillen Max R.¹^ORCID,Michelat Lisa¹,Orlando John J.²,Carter William P. L.³

Affiliation:

1. Institut de Combustion, Aérothermique, Réactivité et Environnement/OSUC–CNRS, 45071 Orléans Cedex 2, France

2. Atmospheric Chemistry Observations and Modeling Laboratory, National Center for Atmospheric Research, Boulder, CO 80307, USA

3. College of Engineering, Center for Environmental Research and Technology (CE-CERT), University of California, Riverside, CA 92521, USA

Abstract

Structure–activity relationships are an increasingly necessary tool to assess the reactivity of chemicals within the environment. We present a new, automated approach for estimating unknown rate coefficients based on the electrotopological state.

Publisher

Royal Society of Chemistry (RSC)

Subject

Pollution,Environmental Chemistry,Chemistry (miscellaneous),Analytical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2024/EA/D3EA00147D

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