Thermochemical unification of molecular descriptors to predict radical hydrogen abstraction with low computational cost-Reference-Cited by-同舟云学术

Thermochemical unification of molecular descriptors to predict radical hydrogen abstraction with low computational cost

Published:2020 Issue:40 Volume:22 Page:23215-23225
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Nolte Tom M.¹²³⁴⁵^ORCID,Nauser Thomas¹²³⁴^ORCID,Gubler Lorenz⁶⁷⁸⁴^ORCID,Hendriks A. Jan⁵⁹¹⁰¹¹¹²,Peijnenburg Willie J. G. M.¹³¹⁴¹²¹⁵¹⁶^ORCID

Affiliation:

1. Eidgenössische Technische Hochschule (ETH) Zurich

2. Laboratory of Inorganic Chemistry

3. 8093 Zurich

4. Switzerland

5. Department of Environmental Science

6. Electrochemistry Laboratory

7. Paul Scherrer Institut

8. 5232 Villigen PSI

9. Institute for Water and Wetland Research

10. Radboud University Nijmegen

11. 6500 GL Nijmegen

12. The Netherlands

13. National Institute of Public Health and the Environment

14. 3720 BA Bilthoven

15. Institute of Environmental Sciences (CML)

16. Leiden University

Abstract

Parametrization of transition-state effects via cheap quantum-chemical descriptors allows fast and accurate prediction of hydrogen abstraction rate constants.

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP03750H

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