Abstract. NO (X 1 A)], c-CH 2 NO (X 2 A) radicals and Cl, NH 2 and methyl derivatives of oxaziridine structures have been optimized via DFTB3LYP level of theory using 6-311++G (d, p) basis set. Population analysis had been carried out. Vertical ionization energy (VIE) and adiabatic ionization energy (AIE), Fukui indices and some quantum chemical parameters were calculated. N-O bond was determined as weakest bond in oxaziridine triangle. The effect of electron withdrawing and electron donating groups on stability of weakest bond were assessed.
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