Show simple item record

dc.contributor.authorNing, Hongbo
dc.contributor.authorLiu, Dapeng
dc.contributor.authorWu, Junjun
dc.contributor.authorMa, Liuhao
dc.contributor.authorRen, Wei
dc.contributor.authorFarooq, Aamir
dc.date.accessioned2018-08-28T07:48:51Z
dc.date.available2018-08-28T07:48:51Z
dc.date.issued2018
dc.identifier.citationNing H, Liu D, Wu J, Ma L, Ren W, et al. (2018) A theoretical and shock tube kinetic study on hydrogen abstraction from phenyl formate. Physical Chemistry Chemical Physics 20: 21280–21285. Available: http://dx.doi.org/10.1039/c8cp02075b.
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.doi10.1039/c8cp02075b
dc.identifier.urihttp://hdl.handle.net/10754/628299
dc.description.abstractThe hydrogen abstraction reactions of phenyl formate (PF) by different radicals (H/O(3P)/OH/HO2) were theoretically investigated. We calculated the reaction energetics for PF + H/O/OH using the composite method ROCBS-QB3//M06-2X/cc-pVTZ and that for PF + HO2 at the M06-2X/cc-pVTZ level of theory. The high-pressure limit rate constants were calculated using the transition state theory in conjunction with the 1-D hindered rotor approximation and tunneling correction. Three-parameter Arrhenius expressions of rate constants were provided over the temperature range of 500-2000 K. To validate the theoretical calculations, the overall rate constants of PF + OH → Products were measured in shock tube experiments at 968-1128 K and 1.16-1.25 atm using OH laser absorption. The predicted overall rate constants agree well with the shock tube data (within 15%) over the entire experimental conditions. Rate constant analysis indicates that the H-abstraction at the formic acid site dominates the PF consumption, whereas the contribution of H-abstractions at the aromatic ring increases with temperature. Additionally, comparisons of site-specific H-abstractions from PF with methyl formate, ethyl formate, benzene, and toluene were performed to understand the effects of the aromatic ring and side-chain substituent on H-abstraction rate constants.
dc.description.sponsorshipThis work is supported by the National Natural Science Foundation of China (51776179) and the Research Grants Council of the Hong Kong SAR, China (14234116). Shock tube experiments were carried out at KAUST and this work was funded by the Competitive Center Funding (CCF) program at KAUST. We are also thankful to Shenzhen Supercomputing Center for providing computational facilities.
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp02075b
dc.rightsArchived with thanks to Physical Chemistry Chemical Physics
dc.titleA theoretical and shock tube kinetic study on hydrogen abstraction from phenyl formate
dc.typeArticle
dc.contributor.departmentChemical Kinetics & Laser Sensors Laboratory
dc.contributor.departmentClean Combustion Research Center
dc.contributor.departmentMechanical Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalPhysical Chemistry Chemical Physics
dc.eprint.versionPost-print
dc.contributor.institutionShenzhen Research Institute, The Chinese University of Hong Kong, New Territories, Hong Kong.
dc.contributor.institutionDepartment of Mechanical and Automation Engineering, The Chinese University of Hong Kong, New Territories, Hong Kong.
kaust.personLiu, Dapeng
kaust.personFarooq, Aamir
refterms.dateFOA2018-08-30T12:17:29Z


Files in this item

Thumbnail
Name:
Highlight revised manuscript-CP-ART-04-2018-002075 (1).pdf
Size:
941.0Kb
Format:
PDF
Description:
Accepted Manuscript

This item appears in the following Collection(s)

Show simple item record