Abstract
The mechanism of the cycloaddition reaction of forming a germanic hetero-polycyclic compound between singlet alkylidenegermylene and ethylene has been investigated with MP2/6-31G* method, including geometry optimization and vibrational analysis for the involved stationary points on the potential energy surface. The energies of the different conformations are calculated by CCSD(T)//MP2/6-31G* method. From the surface energy profile, it can be predicted that the dominant reaction pathway for this reaction consists of three steps: the two reactants first form a three-membered ring intermediate INT1 through a barrier-free exothermic reaction of 35.4 kJ/mol; this intermediate then isomerizes to an active four-membered ring product P2.1 via a transition-state TS2.1 with a barrier of 57.6 kJ/mol; finally, P2.1 further reacts with ethylene to form the germanic hetero-polycyclic compound P3, for which the barrier is only 0.8 kJ/mol. The rate of this reaction path considerably differs from other competitive reaction paths, indicating that the cycloaddition reaction has an excellent selectivity.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
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.