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Chem. Phys."],"abstract":"<jats:p>Abstract. The Environmental Simulation Chamber made of Quartz from\nthe University \u201cAlexandru Ioan Cuza\u201d (ESC-Q-UAIC), at Iasi, Romania, was\nused to investigate the gas-phase reaction rate coefficients for four\nnitrocatechols toward OH radicals under simulated atmospheric conditions.\nEmploying relative rate techniques at a temperature of 298\u2009\u00b1\u20092\u2009K and a total air pressure of 1\u2009atm, the obtained rate coefficients (in 10\u221212\u2009cm3\u2009s\u22121) were as follows: k3NCAT\u2009=\u2009(3.41\u2009\u00b1\u20090.37) for 3-nitrocatechol and k5M3NCAT\u2009=\u2009(5.55\u2009\u00b1\u20090.45) for 5-methyl-3-nitrocatechol at 365\u2009nm, using CH3ONO photolysis as OH radicals source and dimethyl ether and cyclohexane as reference compounds, and k4NCAT\u2009=\u2009(1.27\u2009\u00b1\u20090.19) for 4-nitrocatechol and\nk4M5NCAT\u2009=\u2009(0.92\u2009\u00b1\u20090.14) for 4-methyl-5-nitrocatechol at 254\u2009nm using H2O2 as OH radicals source and dimethyl ether and methanol as reference compounds. The photolysis rates in the actinic region, scaled to atmospheric relevant conditions by NO2 photolysis, were evaluated for 3-nitrocatechol and 5-methyl-3-nitrocatechol: J3NCAT\u2009=\u2009(3.06\u2009\u00b1\u20090.16)\u2009\u00d7\u200910\u22124\u2009s\u22121 and J5M3NCAT\u2009=\u2009(2.14\u2009\u00b1\u20090.18)\u2009\u00d7\u200910\u22124\u2009s\u22121, respectively. The photolysis rate constants at 254\u2009nm were measured for 4-nitrocatechol and 4-methyl-5-nitrocatechol and the obtained values are J4NCAT\u2009=\u2009(6.7\u2009\u00b1\u20090.1)\u2009\u00d7\u200910\u22125\u2009s\u22121 and J4M5NCAT\u2009=\u2009(3.2\u2009\u00b1\u20090.3)\u2009\u00d7\u200910\u22125\u2009s\u22121. Considering the obtained\nresults, our study suggests that photolysis may be the main degradation\nprocess for 3-nitrocatechol and 5-methyl-3-nitrocatechol in the atmosphere,\nwith a photolytic lifetime in the atmosphere of up to 2\u2009h. Results are\ndiscussed in terms of the reactivity of the four nitrocatechols under investigation\ntoward OH-radical-initiated oxidation and their structural features. The\nrate coefficient values of the nitrocatechols are also compared with those\nestimated from the structure-activity relationship for monocyclic aromatic\nhydrocarbons and assessed in relation to their gas-phase IR spectra.\nAdditional comparison with similar compounds is also presented, underlining\nthe implications toward possible degradation pathways and atmospheric\nbehaviour.<\/jats:p>","DOI":"10.5194\/acp-22-2203-2022","type":"journal-article","created":{"date-parts":[[2022,2,17]],"date-time":"2022-02-17T04:56:14Z","timestamp":1645073774000},"page":"2203-2219","source":"Crossref","is-referenced-by-count":25,"title":["Investigations into the gas-phase photolysis and OH radical kinetics of nitrocatechols: implications of intramolecular interactions on their atmospheric behaviour"],"prefix":"10.5194","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2249-7962","authenticated-orcid":false,"given":"Claudiu","family":"Roman","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Cecilia","family":"Arsene","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0399-2837","authenticated-orcid":false,"given":"Iustinian Gabriel","family":"Bejan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Romeo Iulian","family":"Olariu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"3145","published-online":{"date-parts":[[2022,2,17]]},"reference":[{"key":"ref1","doi-asserted-by":"crossref","unstructured":"Alif, A., Pilichowski, J. 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