{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T04:32:19Z","timestamp":1760243539260,"version":"build-2065373602"},"reference-count":42,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2013,7,4]],"date-time":"2013-07-04T00:00:00Z","timestamp":1372896000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/3.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The potential energy surfaces (PES) for the reaction of 1-bromo-3,3,3-trifluoropropene (CF3CHCBrH) with hydroxyl (OH) free radicals is probed theoretically at the CCSD\/aug-cc-pVDZ\/\/B3LYP\/6-311++G(d,p) level of theory. All the possible stationary and first-order saddle points along the reaction paths were verified by the vibrational analysis. The calculations account for all the product channels. Based on the calculated CCSD\/aug-cc-pVDZ potential energy surface, the possible reaction mechanism is discussed. Six distinct reaction pathways of 1-bromo-3,3,3-trifluoropropene (BTP) with OH are investigated. The geometries, reaction enthalpies and energy barriers are determined. Canonical transition-state theory with Wigner tunneling correction was used to predict the rate constants for the temperature range of 290\u20133,000 K without any artificial adjustment, and the computed rate constants for elementary channels can be accurately fitted with three-parameter Arrhenius expressions. OH addition reaction channel and the H atom abstraction channels related to the carbon-carbon double bond are found to be the main reaction channels for the reaction of 1-bromo-3,3,3-trifluoropropene (CF3CHCBrH) with hydroxyl (OH) free radicals while the products leading to CF3CHCH + BrOH and COHF2CHCBrH + F play a negligible role.<\/jats:p>","DOI":"10.3390\/molecules18077873","type":"journal-article","created":{"date-parts":[[2013,7,5]],"date-time":"2013-07-05T03:53:40Z","timestamp":1372996420000},"page":"7873-7885","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Comprehensive Theoretical Studies on the Reaction of  1-Bromo-3,3,3-trifluoropropene with OH Free Radicals"],"prefix":"10.3390","volume":"18","author":[{"given":"Meiling","family":"Zhang","sequence":"first","affiliation":[{"name":"School of Biomedical  Engineering, Tianjin Medical University, Tianjin 300070, China"},{"name":"College of Basic Medical Sciences, Tianjin Medical University, Tianjin 300070, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ce","family":"Song","sequence":"additional","affiliation":[{"name":"Hefei National Laboratory of Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, Anhui, China"},{"name":"Department of Theoretical Chemistry and Biology, School of Biotechnology,  Royal Institute of Technology, Stockholm SE-10691, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yan","family":"Tian","sequence":"additional","affiliation":[{"name":"School of Science, Anhui Agricultural University, Hefei 230036, Anhui, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2013,7,4]]},"reference":[{"key":"ref_1","unstructured":"(2000, January 2\u20134). 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