Abstract

Density functional theory (DFT) calculations at B3LYP/6-31G** level have been carried out to study the mechanism of title reaction. The whole picture for the possible mechanism has been explored and verified both in gas phase and C 6H 5CH 3 solvent. The calculated results show that this reaction proceeds via the following several steps: (1) addition of two reactant molecules; (2) removing of H + and succedent elimination of NH 3 from intermediates; (3) isomerization and final cyclization of intermediates, in which the elimination step of NH 3 is the rate-controlling one in the whole reaction process. The final product has two competitive parallel paths, in which the 6π-electron electrocyclic ring closure is not reversible.

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.