Abstract
The Diels⿿Alder (DA) covalent dimerization mechanisms of pyridine were studied at the MP2/6-311G(d,p) level. Involvement of N atom in DA reaction causes high barrier height, otherwise the barrier heights are low. The two most stable DI dimers formed by intermolecular DA reaction (b-γDI and b-γ⿲DI) and the two most stable DII dimers formed by further intramolecular DA reaction (c-γDII and c-γ⿲DII) were located with relative energy of 26.6 and 26.1kcal/mol, and 32.1 and 31.6kcal/mol, respectively, higher than two moles of pyridines. Theoretical results suggested that DA dimerization of pyridine is slightly easier than that of benzene.
Sign-in/Register to access full text options 
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.
