{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,28]],"date-time":"2025-09-28T12:46:32Z","timestamp":1759063592207},"reference-count":23,"publisher":"Wiley","issue":"9","license":[{"start":{"date-parts":[[2004,4,15]],"date-time":"2004-04-15T00:00:00Z","timestamp":1081987200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2004,7,15]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The radical\u2010molecule reaction mechanism of <jats:sup>1<\/jats:sup>CHCl with NO<jats:sub>2<\/jats:sub> has been explored theoretically at the B3LYP\/6\u2010311G(<jats:italic>d, p<\/jats:italic>) and CCSD(T)\/6\u2010311G(<jats:italic>d, p<\/jats:italic>) (single\u2010point) levels of theory. Thirteen minimum isomers and 29 transition states are located. The initial association between <jats:sup>1<\/jats:sup>CHCl and NO<jats:sub>2<\/jats:sub> proceeds most likely through the carbon\u2010to\u2010middle\u2010nitrogen attack leading to an energy\u2010rich adduct a (HClCNO<jats:sub>2<\/jats:sub>), which is found to be a barrierless process. Staring from a, the most feasible channel is to undergo a concerted O\u2010shift and C\uf8ffN bond rupture leading to product P<jats:sub>2<\/jats:sub> (NO + HClCO). The minor product pathways are the direct O\u2010extrusion of a to P<jats:sub>3<\/jats:sub> (O + HClCNO\u2010<jats:italic>cis<\/jats:italic>) as well as the 1,3\u2010H\u2010shift of a to isomer b (ClCNOOH) followed by a concerted OH\u2010shift leading to d (HOClCNO), which will dissociate to product P<jats:sub>8<\/jats:sub> (NO + ClCOH) via C\uf8ffN cleavage. Because the transition states and isomers involved in the most feasible channel all lie below the reactants, the title reaction is expected to be rapid, as is consistent with the measured rate constant at 296 K. The comparison with the analogous reactions <jats:sup>3<\/jats:sup>CH<jats:sub>2<\/jats:sub> + NO<jats:sub>2<\/jats:sub> are discussed. The present study may be useful for further experimental investigation of the title reaction. \u00a9 2004 Wiley Periodicals, Inc. 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