A computational study of the radical–radical reaction of O(3P) + C2H5 with comparisons to gas-phase kinetics and crossed-beam experiments

A Gas-Phase Investigation of Oxygen-Hydrogen Exchange Reaction of O(3P) + C2H5→ H(2S) + C2H4O

“…[27][28][29] We previously presented an in-depth theoretical investigation of the O( 3 P) + C 2 H 5 reaction, and thus only a relevant account is presented herein. 15 Ab initio calculations were performed using the density functional method and the complete basis set (CBS) model of Gaussian 09 systems on an IMB PC and Compaq Workstation (XP-1000). 30,31 All geometries of local minima and transition states along the reaction coordinates were optimized at the hybrid density functional B3LYP level using the 6-311G(d,p) basis sets as the initial guesses.…”

“…where the reaction enthalpies were determined from ab initio calculation of the heats of formation and the experimental values are presented in parentheses for comparison. 15 In the previous kinetic experiments conducted by Gutman and coworkers, the second-order rate constant and the branching ratio of the three channels, ( 1)-( 3), over the temperature range of 295-600 K were determined to be k = 2.2 ± 0.4 × 10 −10 cm 3 molecule −1 s −1 and k 1 : k 2 : k 3 = 0.40 ± 0.04 : 0.23 ± 0.07 : 0.32 ± 0.07, respectively. The observed high k suggests that the radical-radical reaction proceeds through fast and irreversible mechanisms.…”

“…23 In addition, ab initio calculations have been performed by several theoretical groups, including the present authors, to examine various reaction channels of O( 3 P) + C 2 H 5 . 15,24,25 No gas-phase dynamics study of the reactive scattering process: O( 3 P) + C 2 H 5 → H( 2 S) + C 2 H 4 O has been reported to the best of our knowledge. Herein, the translational energy distributions of the nascent H-atom products are examined using tunable VUV-LIF spectroscopy in the Lyman-α region.…”

O-bearing complex organic molecules at the cyanopolyyne peak of TMC-1: Detection of C2H3CHO, C2H3OH, HCOOCH3, and CH3OCH3

“…According to a standard pseudo-time-dependent gas-phase chemical model of a cold dark cloud (e.g., Agúndez & Wakelam 2013), there are two main formation reactions for CH 3 CHO. The first is O + C 2 H 5 , for which the formation of C 2 H 3 OH does not seem to be an important channel, according to experiments (Slagle et al 1988) and theory (Jung et al 2011;Vazart et al 2020). The second is the dissociative recombination of CH 3 CHOH + with electrons, in which case experiments show that the CCO backbone is preserved with a branching ratio of 23% (Hamberg et al 2010); as such, it is possible that both CH 3 CHO and C 2 H 3 OH are formed.…”

Theoretical study on the reaction of CH3CHCl + NO2

“…Bond breaking reactions for the stable halogenated compounds occur uniformly at lower temperatures than for the hydrocarbons of similar size. Radical-radical cross-combination reactions constitute an integral part of the overall mechanisms of oxidation and pyrolysis of hydrocarbons [10][11][12]. Reactions of chlorinated ethyl radical with other radicals are important in the combustion of chlorinated hydrocarbons.…”