{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T15:04:20Z","timestamp":1789657460312,"version":"4.0.1"},"reference-count":53,"publisher":"American Chemical Society (ACS)","issue":"37","license":[{"start":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T00:00:00Z","timestamp":1788825600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T00:00:00Z","timestamp":1788825600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T00:00:00Z","timestamp":1788825600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,17]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>In hydrocarbon fuel oxidation, propanal is a key intermediate and oxygenated pollutant. Its combustion rate constants are mostly estimated by analogy, bringing large uncertainties to kinetic models. This work comprehensively investigates H-abstraction from propanal by H\/CH3\/C2H5\/OH radicals. High-precision rate constants and branching ratios were determined by multistructural variational transition state theory with small-curvature tunneling across 240\u20132000 K. Our findings emphasize that conformational flexibility and torsional anharmonicity greatly affect both the rate constants and branching ratios. Across the full temperature range, \u03b1-site abstraction (R1\u03b1) is the primary process in the propanal + H system. For propanal + CH3, the rate constant of \u03b2-site channel (R2\u03b2) is dominant. In the propanal + C2H5 system, the \u03b1-site reaction (R3\u03b1) remains prominent, whereas for propanal + OH, the branching ratios of the \u03b2-site and \u03b3-site channels (R4\u03b2, R4\u03b3) increase with temperature, while that of the \u03b1-site (R4\u03b1) decreases. Excellent agreement with available experimental data is achieved by the fitted expression kR4 = 0.0017 \u00d7 T4.835 exp(2621.61\/T) (in cm3 mol\u20131 s\u20131) for the total rate constant of propanal + OH. The new rate constants were adopted to update Veloo et al.\u2019s kinetic model, followed by sensitivity analysis. The revised model enables more reliable simulation of propanal combustion and emission behaviors.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c03958","type":"journal-article","created":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T09:01:48Z","timestamp":1788858108000},"page":"7490-7503","source":"Crossref","is-referenced-by-count":0,"title":["Effect of Multistructural\nAnharmonicity and Tunneling\non H Abstraction from Propanal by H, OH, CH3, and C2H5"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-5908-399X","authenticated-orcid":true,"given":"Xue","family":"Zou","sequence":"first","affiliation":[{"name":"Chengdu University of Technology , , , ,","place":["Chengdu, Sichuan, China, 610059"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0005-0951-4758","authenticated-orcid":true,"given":"Jiuning","family":"He","sequence":"additional","affiliation":[{"name":"Chengdu University of Technology , , , ,","place":["Chengdu, Sichuan, China, 610059"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rong","family":"Chen","sequence":"additional","affiliation":[{"name":"Chengdu University of Technology , , , ,","place":["Chengdu, Sichuan, China, 610059"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jianhua","family":"Li","sequence":"additional","affiliation":[{"name":"Chengdu University of Technology , , , ,","place":["Chengdu, Sichuan, China, 610059"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xingzhi","family":"Wang","sequence":"additional","affiliation":[{"name":"Chengdu University of Technology , , , ,","place":["Chengdu, Sichuan, China, 610059"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-7353-4257","authenticated-orcid":true,"given":"Lei","family":"Chen","sequence":"additional","affiliation":[{"name":"Chengdu University of Technology , , , ,","place":["Chengdu, Sichuan, China, 610059"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0974-3455","authenticated-orcid":true,"given":"Changhua","family":"Zhang","sequence":"additional","affiliation":[{"name":"Sichuan University , , ,","place":["Chengdu, China, 610065"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Deliang","family":"Chen","sequence":"additional","affiliation":[{"name":"Guizhou Education University , , , ,","place":["Guiyang, Guizhou, China, 550018"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,8]]},"reference":[{"issue":"4","key":"2026091708520548500_cit1","doi-asserted-by":"publisher","first-page":"483","DOI":"10.1007\/s11708-024-0926-8","article-title":"Numerical Study of Novel OME1\u20136\nCombustion Mechanism and Spray Combustion at Changed Ambient Environments","volume":"18","author":"Wiesmann","year":"2024","journal-title":"Front. 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