Mcsoionic purinone analogs. I. Initial theoretical considerations

Thirty mesoionic analogs of purin‐6‐one, ‐2‐one and ‐2,6‐dione have been formulated based upon reported simple monocyclie mesoionic systems and factors influencing their stability. lluckel molecular orbital calculations were performed for these structures employing the ω, ω′ ‐technique and the variation of resonance integrals with bond orders. The results provide predictions concerning the properties and stability of the analogs, assist the determination of reasonable synthetic goals, and serve as input for more sophisticated theoretical treatments.