{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T03:59:28Z","timestamp":1760241568177,"version":"build-2065373602"},"reference-count":39,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2018,5,25]],"date-time":"2018-05-25T00:00:00Z","timestamp":1527206400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["No.41775119"],"award-info":[{"award-number":["No.41775119"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>In this work, feasible mechanisms and pathways of the C2H5O2 + BrO reaction in the atmosphere were investigated using quantum chemistry methods, i.e., QCISD(T)\/6-311++G(2df,2p)\/\/B3LYP\/6-311++G(2df,2p) levels of theory. Our result indicates that the title reaction occurs on both the singlet and triplet potential energy surfaces (PESs). Kinetically, singlet C2H5O3Br and C2H5O2BrO were dominant products under the atmospheric conditions below 300 K. CH3CHO2 + HOBr, CH3CHO + HOBrO, and CH3CHO + HBrO2 are feasible to a certain extent thermodynamically. Because of high energy barriers, all products formed on the triplet PES are negligible. Moreover, time-dependent density functional theory (TDDFT) calculation implies that C2H5O3Br and C2H5O2BrO will photolyze under the sunlight.<\/jats:p>","DOI":"10.3390\/molecules23061268","type":"journal-article","created":{"date-parts":[[2018,5,28]],"date-time":"2018-05-28T03:54:21Z","timestamp":1527479661000},"page":"1268","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Theoretical Investigations on Mechanisms and Pathways of C2H5O2 with BrO Reaction in the Atmosphere"],"prefix":"10.3390","volume":"23","author":[{"given":"Chenggang","family":"Lu","sequence":"first","affiliation":[{"name":"School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266033, Shandong, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5886-5299","authenticated-orcid":false,"given":"Yizhen","family":"Tang","sequence":"additional","affiliation":[{"name":"School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266033, Shandong, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wei","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266033, Shandong, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xunshuai","family":"Qu","sequence":"additional","affiliation":[{"name":"Qingdao Environmental Monitoring Center, Qingdao 266003, Shandong, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhihao","family":"Fu","sequence":"additional","affiliation":[{"name":"School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266033, Shandong, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2018,5,25]]},"reference":[{"key":"ref_1","unstructured":"Watson, R.T., Albritton, D.L., Anderson, S.O., and Lee-Bapty, S. 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