Abstract
The mechanism of reaction between azacyclopropenylidene and azetidine has been systematically investigated employing the second-order Moller-Plesset perturbation theory (MP2) method to better understand the azacyclopropenylidene reactivity with azetidine four-membered cycle. Geometry optimization, vibrational analysis, and energy properties for the involved stationary points on the potential energy surface have been calculated. It was found that at the first step of this reaction, azacyclopropenylidene can insert into azetidine cycle at its C-N or C-C bond to form spiro intermediate IM. It was found that azacyclopropenylidene insertion into C-N bond is easier than into C-C bond. Through the ring-opening step at C-C bond of azacyclopropenylidene fragment, IM can transfer to product P1, which is named as pathway (1). On the other hand, through the H-transferred step and subsequent ring-opened step at C-N bond of azacyclopropenylidene fragment, IM can turn into product P2, which is named as pathway (2). From the thermodynamics viewpoint, P2 allene is the dominating product. From the kinetic viewpoint, the pathway (1) of formation to P1 is primary.
Published Version
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.
