{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:43:36Z","timestamp":1792784616472,"version":"4.5.0"},"reference-count":50,"publisher":"American Chemical Society (ACS)","issue":"39","license":[{"start":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T00:00:00Z","timestamp":1789948800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T00:00:00Z","timestamp":1789948800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T00:00:00Z","timestamp":1789948800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"publisher","award":["59044"],"award-info":[{"award-number":["59044"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000078","name":"Division of Materials Research","doi-asserted-by":"publisher","award":["DMR-1827745"],"award-info":[{"award-number":["DMR-1827745"]}],"id":[{"id":"10.13039\/100000078","id-type":"DOI","asserted-by":"publisher"}]},{"name":"College of Engineering, University of Texas at El Paso","id":[{"id":"https:\/\/ror.org\/04d5vba33","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The acetyl radical (CH3CO) is a primary intermediate during the oxidation and combustion of CH3CHO and represents a prototypical example of a weakly bound acyl radical. However, it is challenging to detect and has rarely been probed at elevated pressures, where CH3CO decays by competing bimolecular and unimolecular reactions. The present study provides a combined modeling and experimental analysis of the comprehensive network of CH3CO unimolecular and bimolecular kinetics at 500 kPa and 300\u2013366 K. CH3CO was generated by acetaldehyde (CH3CHO) + Cl reactions, where the Cl is produced by pulsed laser photolysis of oxalyl chloride ((COCl)2) at 248 nm. The progress of reactions was monitored via multiplexed photoionization mass spectrometry, providing concentration\u2013time profiles of CH3CHO, CH3CO, methyl (CH3), ketene (CH2CO), acetone (CH3COCH3), and biacetyl ((CH3CO)2). The concentration of CH3CO was quantified from time-resolved atom balance analysis. The absolute photoionization spectrum of CH3CO was determined for the first time up to energies of 11 eV, enabling future quantitative measurements in more complex environments. The experimental data were simulated using a kinetic model consisting of unimolecular and bimolecular reactions driving CH3CO formation and decay as well as relevant secondary reactions describing the evolution of the observed intermediates. The measured time profiles showed strong sensitivity to the following reactions involving CH3CO: (R1) CH3CO = CH3 + CO, (R2a) CH3CO + CH3CO = (CH3CO)2, (R3a) CH3CO + CH3 = CH3COCH3, and (R5) CH3CO + Cl = CH2CO + HCl. The best-fit bimolecular reaction rate coefficients (k2a, k3a, and k5) differ from the literature values by up to a factor of 2, most likely because the prior works studied each reaction separately, rather than in one unified experimental campaign, and were influenced by other competing reactions. Simulations using the assembled kinetic model enable a direct determination of the rate coefficient of (R1), which is fit to the Arrhenius expression, k1 = 7.63 \u00d7 1010\u202fexp(\u22126868\/T) s\u20131 (336\u2013366 K, 500 kPa, He buffer, and uncertainty of \u00b140%). The present study extends the previously available data on CH3CO dissociation to much higher pressures and provides improved constraints for collisional energy transfer parameters and activation energies from theoretical kinetics studies.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c05086","type":"journal-article","created":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T14:04:05Z","timestamp":1789999445000},"page":"7862-7873","source":"Crossref","is-referenced-by-count":0,"title":["The Photoionization\nSpectrum of the Acetyl Radical\nand the Kinetics of Its Unimolecular and Bimolecular Reactions at\nElevated Pressures"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5346-6328","authenticated-orcid":true,"given":"Jaeyoung","family":"Cho","sequence":"first","affiliation":[{"name":"The University of Texas at El Paso , , , ,","place":["El Paso, Texas, United States, 79968"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1867-1254","authenticated-orcid":true,"given":"Raghu","family":"Sivaramakrishnan","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory , , , ,","place":["Lemont, Illinois, United States, 60439"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4320-0865","authenticated-orcid":true,"given":"Leonid","family":"Sheps","sequence":"additional","affiliation":[{"name":"Sandia National Laboratories , , , ,","place":["Livermore, California, United States, 94551-0969"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,21]]},"reference":[{"issue":"7","key":"2026100108072820100_cit1","doi-asserted-by":"publisher","first-page":"3405","DOI":"10.5194\/acp-10-3405-2010","article-title":"Global atmospheric budget of acetaldehyde: 3-D model\nanalysis and constraints from in-situ and satellite observations","volume":"10","author":"Millet","year":"2010","journal-title":"Atmos. 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Flame"},{"issue":"2","key":"2026100108072820100_cit5","doi-asserted-by":"publisher","first-page":"755","DOI":"10.1021\/jp906918z","article-title":"Direct observation\nof roaming radicals\nin the thermal decomposition of acetaldehyde","volume":"114","author":"Sivaramakrishnan","year":"2010","journal-title":"J. Phys. Chem. A"},{"issue":"1","key":"2026100108072820100_cit6","doi-asserted-by":"publisher","first-page":"497","DOI":"10.1016\/S0082-0784(96)80252-9","article-title":"Kinetic and mechanistic studies of the reaction of\nhydroxyl radicals with acetaldehyde over an extended temperature range","volume":"26","author":"Taylor","year":"1996","journal-title":"Symp. (Int.) Combust."},{"key":"2026100108072820100_cit7","doi-asserted-by":"publisher","first-page":"1292","DOI":"10.1039\/tf9534901292","article-title":"The photochemical\noxidation of acetone","volume":"49","author":"Hoare","year":"1953","journal-title":"Trans. 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Rate constants of reactions between methyl\nand acetyl radicals","volume":"14","author":"Timonen","year":"1982","journal-title":"Int. J. Chem. Kinet."},{"issue":"3\u20134","key":"2026100108072820100_cit44","first-page":"139","article-title":"Kinetics of\nreactions between CH3, CH3CO and (CH3)2N radicals produced by flash-photolysis of N, N-dimethylacetamide\nin gas-phase","author":"Seetula","year":"1985","journal-title":"Finn. Chem. Lett."},{"issue":"10","key":"2026100108072820100_cit45","doi-asserted-by":"publisher","first-page":"658","DOI":"10.3891\/acta.chem.scand.40a-0658","article-title":"Kinetics of radical\nreactions between methyl, acetyl and dimethylamino\nradicals formed in the flash photolysis of N, N-dimethylacetamide\nin the gas phase","volume":"40a","author":"Seetula","year":"1986","journal-title":"Acta Chem. Scand."},{"issue":"7","key":"2026100108072820100_cit46","doi-asserted-by":"publisher","first-page":"741","DOI":"10.1002\/kin.550220709","article-title":"Kinetics of reactions between methyl\nand acetyl radicals in gas phase produced by flash photolysis of acetic\nanhydride","volume":"22","author":"Hassinen","year":"1990","journal-title":"Int. J. Chem. Kinet."},{"issue":"1","key":"2026100108072820100_cit47","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1016\/j.proci.2008.05.032","article-title":"A shock-tube\nand theory study of\nthe dissociation of acetone and subsequent recombination of methyl\nradicals","volume":"32","author":"Saxena","year":"2009","journal-title":"Proc. Combust. Inst."},{"issue":"10","key":"2026100108072820100_cit48","doi-asserted-by":"publisher","first-page":"1133","DOI":"10.1039\/b515914h","article-title":"Predictive theory for the combination\nkinetics of two alkyl radicals","volume":"8","author":"Klippenstein","year":"2006","journal-title":"Phys. Chem.\nChem. Phys."},{"issue":"3","key":"2026100108072820100_cit49","doi-asserted-by":"publisher","first-page":"527","DOI":"10.1016\/0009-2614(81)85201-3","article-title":"The ultraviolet\nabsorption spectra of the acetyl radical and the kinetics of the CH3+\nCO reaction at room temperature","volume":"77","author":"Parkes","year":"1981","journal-title":"Chem. Phys.\nLett."},{"issue":"3\u20134","key":"2026100108072820100_cit50","doi-asserted-by":"publisher","first-page":"333","DOI":"10.1016\/0009-2614(96)00155-8","article-title":"The UV spectrum of acetyl and the\nkinetics of the chain\nreaction between acetldehyde and chlorine","volume":"253","author":"Maricq","year":"1996","journal-title":"Chem.\nPhys. Lett."}],"container-title":["The Journal of Physical\nChemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.6c05086","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/39\/7862\/68582431\/acs.jpca.6c05086.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/39\/7862\/68582431\/acs.jpca.6c05086.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T12:29:33Z","timestamp":1790857773000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article\/130\/39\/7862\/5434366\/The-Photoionization-Spectrum-of-the-Acetyl-Radical"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,21]]},"references-count":50,"journal-issue":{"issue":"39","published-online":{"date-parts":[[2026,9,21]]},"published-print":{"date-parts":[[2026,10,1]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpca.6c05086","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,21]]}}}