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Title: | Theoretical studies on the initial reaction kinetics and mechanisms of p-, m- and o-nitrotoluene | Authors: | Yang, M Liao, C Tang, C Zhang, P Huang, Z Li, J |
Issue Date: | 28-Feb-2021 | Source: | Physical chemistry chemical physics, 28 Feb. 2021, v. 23, no. 8, p. 4658-4668 | Abstract: | The potential energy surfaces (PESs) of three nitrotoluene isomers, such as p-nitrotoluene, m-nitrotoluene, and o-nitrotoluene, have been theoretically built at the CCSD(T)/CBS level. The geometries of reactants, transition states (TSs) and products are optimized at the B3LYP/6-311++G(d,p) level. Results show that reactions of –NO2 isomerizing to ONO, and C–NO2 bond dissociation play important roles among all of the initial channels for p-nitrotoluene and m-nitrotoluene, and that the H atom migration and C–NO2 bond dissociation are dominant reactions for o-nitrotoluene. In addition, there exist pathways for three isomer conversions, but with high energy barriers. Rate constant calculations and branching ratio analyses further demonstrate that the isomerization reactions of O transfer are prominent at low to intermediate temperatures, whereas the direct C–NO2 bond dissociation reactions prevail at high temperatures for p-nitrotoluene and m-nitrotoluene, and that H atom migration is a predominant reaction for o-nitrotoluene, while C–NO2 bond dissociation becomes important by increasing the temperature. | Publisher: | Royal Society of Chemistry | Journal: | Physical chemistry chemical physics | ISSN: | 1463-9076 | EISSN: | 1463-9084 | DOI: | 10.1039/d0cp05935h | Rights: | This journal is © the Owner Societies 2021 This is the accepted manuscript of the following article: Yang, M., Liao, C., Tang, C., Zhang, P., Huang, Z., & Li, J. (2021). Theoretical studies on the initial reaction kinetics and mechanisms of p-, m- and o-nitrotoluene [10.1039/D0CP05935H]. Physical Chemistry Chemical Physics, 23(8), 4658-4668, which has been published in final form at https://doi.org/10.1039/D0CP05935H. |
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Zhang_Theoretical_Studies_Initial.pdf | Pre-Published version | 2.75 MB | Adobe PDF | View/Open |
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