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Comment on "Theoretical study of the NO3 radical reaction with CH2ClBr, CH2ICl, CH2BrI, CHCl2Br, and CHClBr2" by I. Alkorta, J. M. C. Plane, J. Elguero, J. Z. Dávalos, A. U. Acuña and A. Saiz-Lopez, Phys. Chem. Chem. Phys. 2022, 24, 14365. Issue 5 (19th January 2023)
Record Type:
Journal Article
Title:
Comment on "Theoretical study of the NO3 radical reaction with CH2ClBr, CH2ICl, CH2BrI, CHCl2Br, and CHClBr2" by I. Alkorta, J. M. C. Plane, J. Elguero, J. Z. Dávalos, A. U. Acuña and A. Saiz-Lopez, Phys. Chem. Chem. Phys. 2022, 24, 14365. Issue 5 (19th January 2023)
Main Title:
Comment on "Theoretical study of the NO3 radical reaction with CH2ClBr, CH2ICl, CH2BrI, CHCl2Br, and CHClBr2" by I. Alkorta, J. M. C. Plane, J. Elguero, J. Z. Dávalos, A. U. Acuña and A. Saiz-Lopez, Phys. Chem. Chem. Phys. 2022, 24, 14365
Abstract : The NO3 radical reactions are deceivingly simple, but they are extremely difficult to describe by quantum chemistry methods due to symmetry breaking. Abstract : This comment addresses a systematic error in the potential energy surfaces of the title reactions presented in the original article by Alkorta et al. The NO3 radical has D 3h symmetry in the electronic ground state while the M08HX functional employed in the original article predicts an incorrect C 2v geometry and energy. By combining thermodynamic data for the OH + HNO3 → H2 O + NO3 reaction with spectroscopic data and results from M08HX calculations on HNO3, H2 O and the OH radical, the ground state NO3 radical energy is estimated to be 37 kJ mol −1 lower than reported for the C 2v geometry.