{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,27]],"date-time":"2026-09-27T11:20:38Z","timestamp":1790508038435,"version":"4.1.0"},"reference-count":65,"publisher":"American Chemical Society (ACS)","issue":"3","license":[{"start":{"date-parts":[[2015,9,14]],"date-time":"2015-09-14T00:00:00Z","timestamp":1442188800000},"content-version":"vor","delay-in-days":971,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_termsofuse.html"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2013,2,5]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>HOBr, formed via oxidation of bromide by free available chlorine (FAC), is frequently assumed to be the sole species responsible for generating brominated disinfection byproducts (DBPs). Our studies reveal that BrCl, Br2, BrOCl, and Br2O can also serve as brominating agents of the herbicide dimethenamid in solutions of bromide to which FAC was added. Conditions affecting bromine speciation (pH, total free bromine concentration ([HOBr]T), [Cl\u2013], and [FAC]o) were systematically varied, and rates of dimethenamid bromination were measured. Reaction orders in [HOBr]T ranged from 1.09 (\u00b10.17) to 1.67 (\u00b10.16), reaching a maximum near the pKa of HOBr. This complex dependence on [HOBr]T implicates Br2O as an active brominating agent. That bromination rates increased with increasing [Cl\u2013], [FAC]o (at constant [HOBr]T), and excess bromide (where [Br\u2013]o&amp;gt;[FAC]o) implicate BrCl, BrOCl, and Br2, respectively, as brominating agents. As equilibrium constants for the formation of Br2O and BrOCl (aq) have not been previously reported, we have calculated these values (and their gas-phase analogues) using benchmark-quality quantum chemical methods [CCSD(T) up to CCSDTQ calculations plus solvation effects]. The results allow us to compute bromine speciation and hence second-order rate constants. Intrinsic brominating reactivity increased in the order: HOBr \u226a Br2O &amp;lt; BrOCl \u2248 Br2 &amp;lt; BrCl. Our results indicate that species other than HOBr can influence bromination rates under conditions typical of drinking water and wastewater chlorination.<\/jats:p>","DOI":"10.1021\/es302730h","type":"journal-article","created":{"date-parts":[[2013,1,16]],"date-time":"2013-01-16T09:40:18Z","timestamp":1358329218000},"page":"1330-1338","source":"Crossref","is-referenced-by-count":98,"title":["Reactivity of BrCl, Br2, BrOCl, Br2O, and HOBr Toward Dimethenamid in\nSolutions of Bromide + Aqueous Free Chlorine"],"prefix":"10.1021","volume":"47","author":[{"given":"John D.","family":"Sivey","sequence":"first","affiliation":[{"name":"Johns Hopkins University Department of Geography and Environmental Engineering, , 313 Ames Hall 3400 North Charles Street Baltimore, Maryland 21218, United States"},{"name":"Towson University Department of Chemistry, , Smith Hall 543 8000 York Road Towson, Maryland 21252, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"J. Samuel","family":"Arey","sequence":"additional","affiliation":[{"name":"Swiss Federal Institute of Technology at Lausanne , (EPFL) 1015 Lausanne, Switzerland"},{"name":"Swiss Federal Institute of Aquatic Science and Technology , (Eawag) 8600 Dubendorf, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peter R.","family":"Tentscher","sequence":"additional","affiliation":[{"name":"Swiss Federal Institute of Technology at Lausanne , (EPFL) 1015 Lausanne, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"A. Lynn","family":"Roberts","sequence":"additional","affiliation":[{"name":"Johns Hopkins University Department of Geography and Environmental Engineering, , 313 Ames Hall 3400 North Charles Street Baltimore, Maryland 21218, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2013,1,16]]},"reference":[{"key":"2026090215450449200_cit1","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1021\/es9406905","article-title":"Effects of bromide ion on haloacetic acid speciation\nresulting form chlorination and chloramination of aquatic humic substances","volume":"30","author":"Cowman","year":"1996","journal-title":"Environ. Sci. 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Phys."},{"key":"2026090215450449200_cit17","doi-asserted-by":"crossref","first-page":"480","DOI":"10.1021\/es8023989","article-title":"Transformation\nof 17\u03b1-ethinylestradiol during water chlorination: Effects of\nbromide on kinetics, products, and transformation pathways","volume":"43","author":"Lee","year":"2009","journal-title":"Environ. Sci. Technol."},{"key":"2026090215450449200_cit18","doi-asserted-by":"crossref","first-page":"3357","DOI":"10.1021\/es9038903","article-title":"Chlorine monoxide (Cl2O) and molecular chlorine (Cl2) as active chlorinating\nagents in reaction of dimethenamid with aqueous free chlorine","volume":"44","author":"Sivey","year":"2010","journal-title":"Environ. Sci. 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