THEORETICAL INVESTIGATION OF A NEW DIOXIRANE C2O4

Abstract

Equilibrium geometries and harmonic vibrational frequencies of two isomers of a new substituted dioxirane, C2O4 , are reported. Molecular geometric characteristics, vibrational frequencies, and local atomic charges, are compared with its analog, CO4. It is found that C2O4 is structurally and chemically similar to CO4: one isomer shows the dioxirane rings like most substituted dioxiranes and the other isomer retains a CO3 ring. Equilibrium geometries and vibrational frequencies of two energetically low-lying triplet states of C2O4 are predicted and analyzed.