Details

Autor(en) / Beteiligte

• Alkorta, Ibon
• Plane, John M C
• Elguero, José
• Dávalos, Juan Z
• Acuña, A Ulises
• Saiz-Lopez, Alfonso

Titel

Reply to the 'Comment on "Theoretical study of the NO 3 radical reaction with CH 2 ClBr, CH 2 ICl, CH 2 BrI, CHCl 2 Br, and CHClBr 2 "' by C. J. Nielsen and Y. Tang, Phys. Chem. Chem. Phys. , 2022, 24 , DOI: 10.1039/D2CP03013F

Ist Teil von

• Physical chemistry chemical physics : PCCP, 2023-02, Vol.25 (5), p.4357-4358

Ort / Verlag

England

Erscheinungsjahr

2023

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• In this Reply, we answer the main argument raised in the Comment about the energy of the NO radical and its influence in the reaction profiles of the reaction of the NO radical with CH ClBr, CH ICl, CH BrI, CHCl Br, and CHClBr by C. J. Nielsen and Y. Tang. The optimized geometry of the NO radical has been obtained using 49 DFT functionals: 26 functionals predict a minimum with symmetry and 23 with symmetry. The former functionals have been used to calculate the thermodynamic values of three reactions (X + HNO → XH + NO , X= OH, CH and CCl ) and compared with experimental data. Those functionals with smaller errors have been used to recalculate the barriers of the reaction of NO with CH ClBr, CH ICl, CH BrI, CHCl Br, and CHClBr . The results show differences of 10.5 kJ mol when compared to those obtained with the M08HX functional.