Issue 5, 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

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 mol−1 when compared to those obtained with the M08HX functional.

Associated articles

Article information

Article type
Comment
Submitted
13 Oct 2022
Accepted
29 Nov 2022
First published
19 Jan 2023
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2023,25, 4357-4358

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

I. Alkorta, J. M. C. Plane, J. Elguero, J. Z. Dávalos, A. U. Acuña and A. Saiz-Lopez, Phys. Chem. Chem. Phys., 2023, 25, 4357 DOI: 10.1039/D2CP04659H

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