Abstract
The AM-1 method with full optimization of geometry was used to study several proposed isomerization mechanisms for dichloro- and difluorobenzenes on active centers as proton donors. Preferred positions of proton addition in dihalobenzenes were studied and protonation and activation energies for intramolecular migration of hydrogen and halogen atoms were determined. It was shown that the isomerization mechanisms are the same for dichloro-and difluorobenzenes and result from a 1,2-shift of the halogen. The activation energy for migration of a fluorine atom in difluorobenzenonium cations is substantially higher than for a chlorine atom in dichlorobenzenonium cations. The data obtained on the mechanism have experimental verification.
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 callMore From: Bulletin of the Russian Academy of Sciences Division of Chemical Science
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.
