Semiempirical MO Calculation of Hetero Atom Three-Membered Ring Compounds(￥±)?¤N-Nitroso-azirine and-diaziridine

摘要

Fully optimized MNDO molecular orbital calculations are performed for N-nitroso-azirine (グ) and-diaziridine (ケ). The ground state geometries show the nonplanar configuration around the imino nitrogen. The nitroso group rotational energy barriers and the ring inversion energy barriers are also discussed.