Please use this identifier to cite or link to this item:
http://hdl.handle.net/10397/106310
DC Field | Value | Language |
---|---|---|
dc.contributor | Department of Mechanical Engineering | - |
dc.creator | Yang, M | en_US |
dc.creator | Liao, C | en_US |
dc.creator | Tang, C | en_US |
dc.creator | Zhang, P | en_US |
dc.creator | Huang, Z | en_US |
dc.creator | Li, J | en_US |
dc.date.accessioned | 2024-05-09T00:52:38Z | - |
dc.date.available | 2024-05-09T00:52:38Z | - |
dc.identifier.issn | 1463-9076 | en_US |
dc.identifier.uri | http://hdl.handle.net/10397/106310 | - |
dc.language.iso | en | en_US |
dc.publisher | Royal Society of Chemistry | en_US |
dc.rights | This journal is © the Owner Societies 2021 | en_US |
dc.rights | 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. | en_US |
dc.title | Theoretical studies on the initial reaction kinetics and mechanisms of p-, m- and o-nitrotoluene | en_US |
dc.type | Journal/Magazine Article | en_US |
dc.identifier.spage | 4658 | en_US |
dc.identifier.epage | 4668 | en_US |
dc.identifier.volume | 23 | en_US |
dc.identifier.issue | 8 | en_US |
dc.identifier.doi | 10.1039/d0cp05935h | en_US |
dcterms.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. | - |
dcterms.accessRights | open access | en_US |
dcterms.bibliographicCitation | Physical chemistry chemical physics, 28 Feb. 2021, v. 23, no. 8, p. 4658-4668 | en_US |
dcterms.isPartOf | Physical chemistry chemical physics | en_US |
dcterms.issued | 2021-02-28 | - |
dc.identifier.scopus | 2-s2.0-85102397386 | - |
dc.identifier.pmid | 33595017 | - |
dc.identifier.eissn | 1463-9084 | en_US |
dc.description.validate | 202405 bcch | - |
dc.description.oa | Accepted Manuscript | en_US |
dc.identifier.FolderNumber | ME-0107 | - |
dc.description.fundingSource | Others | en_US |
dc.description.fundingText | National Natural Science Foundation of China; China Scholarship Council | en_US |
dc.description.pubStatus | Published | en_US |
dc.identifier.OPUS | 55020188 | - |
dc.description.oaCategory | Green (AAM) | en_US |
Appears in Collections: | Journal/Magazine Article |
Files in This Item:
File | Description | Size | Format | |
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Zhang_Theoretical_Studies_Initial.pdf | Pre-Published version | 2.75 MB | Adobe PDF | View/Open |
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