Related Experiment Video
Updated: Feb 6, 2026

Application of Stopped-flow Kinetics Methods to Investigate the Mechanism of Action of a DNA Repair Protein
Published on: March 31, 2010
Computational study on the mechanisms and kinetics of the CH2 = CHCH2F with O(3P) reaction
Yunju Zhang1, Ruojing Song2, Yuxi Sun3
1Key Laboratory of Photoinduced Functional Materials, Mianyang Normal University, Mianyang 621000, PR China; Beijing Technology and Business University, Beijing 100048, PR China.
Abstract:
The potential energy surface for the reaction of O(3P) with CH2 = CHCH2F has been studied at the CCSD(T)//M06-2X level of theory. Three different reaction entrances were revealed, namely, terminal-C addition, central-C addition, and H(or F)-abstraction, leading to CH2OCHCH2F (IM1), CH2CHOCH2F (IM2) and HO + C3H4I (OF + C3H5), respectively. The corresponding activation barriers are 3.04 (TS1), 3.71 (TS2), 7.06 (h-TS1), 12.68 (h-TS2), 14.04 (h-TS3) and 63.58 kcal/mol (F-TS1) kcal/mol. Several conceivable decomposition and isomerization channels were also examined for IM1 and IM2. The total and individual rate constants were calculated by using Multichannel RRKM and TST theory over a wide range of temperatures (200-3000 K) and pressures(10-14-1014 Torr).The branching ratios indicate that IM1 is the major product at 200-800 K. The production of P1 (CH2FCHCHO + H)via H-elimination from IM1 becomes dominant at high temperatures.
Related Concept Videos
E2 Reaction: Kinetics and Mechanism
E1 Reaction: Kinetics and Mechanism
Reaction Mechanisms
For instance, the decomposition of ozone appears to follow a mechanism with two steps:
SN1 Reaction: Kinetics
However, Sir Christopher Ingold and Edward D. Hughes, who studied the kinetics of various nucleophilic substitution reactions, noticed that a tertiary alkyl halide does undergo a nucleophilic substitution reaction in the presence of a weak nucleophile. While studying the substitution...
SN2 Reaction: Kinetics
In a chemical reaction, a relationship exists between the concentration of reactants and the rate at which the reaction proceeds. The study to measure this relationship is known as the kinetics of a chemical reaction. Kinetic studies are used to deduce the rate law of a chemical reaction, which provides information about the species involved during the transition state of the rate-determining step. Thus, kinetic studies help to derive the mechanism of a...
SN2 Reaction: Mechanism
The presence of the more electronegative halogen in the substrate creates a polarized carbon-halide bond. The halide pulls the electron cloud generating an electrophilic center at the carbon atom. Thus, the carbon atom carries a partial positive charge while the halide has a...

