Ab initio study of mechanism of forming germanic bis-heterocyclic compound between germylene carbene (H2GeC:) and acetone

The potential energy surface for the cycloaddition reactions between germylene carbene and acetone with CCSD (T)//MP2/6-31G* method. On the basis of the potential energy surface, we can predict reaction (5) [namely: R1+R2→INT4→+R2INT5→TS5P5] is dominant reaction pathways of the cycloadditional reaction of forming germanic bis-heterocyclic compound between singlet germylene carbene and acetone.