Alkorta, I, Plane, JMC orcid.org/0000-0003-3648-6893, Elguero, J et al. (3 more authors) (2023) Reply to the ‘Comment on “Theoretical study of the NO₃ radical reaction with CH₂ClBr, CH₂ICl, CH₂BrI, CHCl₂Br, and CHClBr₂”’ by C. J. Nielsen and Y. Tang, Phys. Chem. Chem. Phys., 2022, 24, DOI: 10.1039/D2CP03013F. Physical Chemistry Chemical Physics, 25 (5). pp. 4357-4358. ISSN 1463-9076
Abstract
In this Reply, we answer the main argument raised in the Comment about the energy of the NO3 radical and its influence in the reaction profiles of the reaction of the NO3 radical with CH2ClBr, CH2ICl, CH2BrI, CHCl2Br, and CHClBr2 by C. J. Nielsen and Y. Tang. The optimized geometry of the NO3 radical has been obtained using 49 DFT functionals: 26 functionals predict a minimum with D3h symmetry and 23 with C2v symmetry. The former functionals have been used to calculate the thermodynamic values of three reactions (X + HNO3 - XH + NO3, X= OH, CH3 and CCl3) and compared with experimental data. Those functionals with smaller errors have been used to recalculate the barriers of the reaction of NO3 with CH2ClBr, CH2ICl, CH2BrI, CHCl2Br, and CHClBr2. The results show differences of 10.5 kJ mol1 when compared to those obtained with the M08HX functional.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © the Owner Societies 2023. This is an open access article under the terms of the Creative Commons Attribution-NonCommercial 3.0 Unported Licence. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 06 Feb 2023 08:45 |
Last Modified: | 25 Jun 2023 23:14 |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Identification Number: | 10.1039/d2cp04659h |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:195808 |