Related Experiment Video
Updated: May 15, 2026

Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
Published on: October 18, 2018
A theoretical study of substitution effect on an electrocyclization reaction
Mohammad Reza Zardoost1, Seyyed Amir Siadati
1Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran. m1605chemist@yahoo.com
Abstract:
A theoretical study of substitution effect on an electrocyclization reaction was performed using DFT method at B3LYP level of theory with 6-311G* basis sets. Equilibrium molecular geometries and harmonic vibrational frequencies of the reactant, transition state (TS), and product were calculated. The considered rate constants and activation thermodynamic parameters were calculated. The results indicated the reaction is low dependent to the temperature. These calculations showed that the reaction proceeds through an asynchronous non concerted mechanism and functional group has a major effect on the reaction.
More Related Videos
Related Concept Videos
Thermal and Photochemical Electrocyclic Reactions: Overview
Thermal Electrocyclic Reactions: Stereochemistry
Selection Rules: Thermal Activation
Conjugated systems containing an even number of π-electron pairs undergo a conrotatory ring closure. For example, thermal electrocyclization of (2E,4E)-2,4-hexadiene, a conjugated diene containing two π-electron pairs, gives trans-3,4-dimethylcyclobutene.
Electrophilic Aromatic Substitution: Overview
Nucleophilic Substitution Reactions
In 1896, the German chemist Paul Walden discovered that he could interconvert pure enantiomeric (+) and (-) malic acids through a series of reactions. This conversion suggested the involvement of optical inversion during the substitution reaction. Further, in 1930, Sir Christopher Ingold described for the first time two different forms of nucleophilic substitution reactions, which are known as SN1 (nucleophilic substitution unimolecular) and SN2 (nucleophilic substitution...
Cycloaddition Reactions: Overview
Photochemical Electrocyclic Reactions: Stereochemistry
Selection Rules: Photochemical Activation

