Related Experiment Video
Updated: Aug 6, 2026

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
Theoretical determination of the rate constant for OH hydrogen abstraction from toluene
Víctor H Uc1, J Raúl Alvarez-Idaboy, Annia Galano
1Instituto Mexicano del Petróleo, Eje Central Lazaro Cardenas 152, México D.F. 07730, México.
Abstract:
The OH abstraction of a hydrogen atom from both the side chain and the ring of toluene has been studied in the range 275-1000 K using quantum chemistry methods. It is found that the best method of calculation is to perform geometry optimization and frequency calculations at the BHandHLYP/6-311++G(d,p) level, followed by CCSD(T) calculations of the optimized structures with the same basis set. Four different reaction paths are considered, corresponding to the side chain and three possible ring hydrogen abstractions, and the branching ratio is determined as a function of temperature. Although negligible at low temperatures, at 1000 K ring-H abstraction is found to contribute 11% to the total abstraction reaction. The calculated rate coefficients agree very well with experimental results. Side chain abstraction is shown to occur through a complex mechanism that includes the reversible formation of a collisionally stabilized reactant complex.
More Related Videos
12:08Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
Published on: June 24, 2022
07:06A Microwave-Assisted Direct Heteroarylation of Ketones Using Transition Metal Catalysis
Published on: February 16, 2020
Related Concept Videos
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 reaction.
Hess's Law
Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride
The bonds formed in this reaction are stronger than the bonds broken, making it energetically favorable. The reaction follows a radical chain mechanism similar to radical halogenation reactions,...
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation
Radical Formation: Abstraction
Even though homolysis produces radicals, it is different from radical...
Catalysis