Related Experiment Video
Updated: Jun 8, 2026

Synthesis of Terpolymers at Mild Temperatures Using Dynamic Sulfur Bonds in Poly(S-Divinylbenzene)
Published on: May 20, 2019
Theoretical study on the thermodynamic properties and self-decomposition of methylbenzenediol isomers
Mohammednoor Altarawneh1, Ala'a H Al-Muhtaseb, Bogdan Z Dlugogorski
1Department of Chemical Engineering, Faculty of Engineering, Al-Hussein Bin Talal University, Ma'an-Jordan. mn.Alt@ahu.edu.jo
Abstract:
Alkylated hydroxylated aromatics are major constituents of various types of fuels, including biomass and low-rank coal. In this study, thermochemical parameters are obtained for the various isomeric forms of methylbenzenediol isomers in terms of their enthalpies of formation, entropies, and heat capacities. Isodesmic work reactions are used in quantum chemical computations of the reaction enthalpies for O-H and H₂C-H bond fissions and the formation of phenoxy- and benzyl-type radicals. A reaction potential energy on the singlet-state surface surface is mapped out for the unimolecular decomposition of the 3-methylbenzene-1,2-diol isomer. According to the calculated high pressure-limit reaction rate constants, concerted hydrogen molecule elimination from the methyl group and the hydroxyl group, in addition to intermolecular H migration from the hydroxyl group, dominates the unimolecular decomposition at low to intermediate temperatures (T ≤ 1200 K). At higher temperatures, O-H bond fission and concerted water elimination are expected to become the sole decomposition pathways.
More Related Videos
12:30Synthesis of a Thiol Building Block for the Crystallization of a Semiconducting Gyroidal Metal-sulfur Framework
Published on: April 9, 2018
09:54Chemoselective Preparation of 1-Iodoalkynes, 1,2-Diiodoalkenes, and 1,1,2-Triiodoalkenes Based on the Oxidative Iodination of Terminal Alkynes
Published on: September 12, 2018
Related Concept Videos
Preparation and Reactions of Sulfides
Stability of Substituted Cyclohexanes
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
NMR Spectroscopy of Benzene Derivatives
Disubstituted Cyclohexanes: cis-trans Isomerism
In cyclohexane, the substituents can occupy different positions generating distinct isomers.
Relative Stabilities of Alkenes
Isomerism