Abstract
The mechanism and regioselectivity of cycloaddition reaction between diphenyl hydrazonoyl chloride and phenyl triflyl acetylene as an electron-deficient dipolarophyl in acetonitrile at room temperature are theoretically investigated using density functional theory and solvent polarized continuum model. Two general mechanism, concerted and stepwise mechanism, have been proposed for this reaction. Each mechanism has two different paths and two possible products. The activation energies of pathways were calculated using quantum mechanical approach and compared with each other. An excellent agreement was observed between the previously reported experimental work and the theoretical approaches for regioselectivity of this reaction.
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 callDisclaimer: 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.
