THE ELECTRONIC-STRUCTURES OF CARBONYL OXIDES

In this paper, ab initio calculations are performed on carbonyl oxides RR1COO (R, R1 = H, F, CH3) using 6-31G basis set in order to study the electronic structures of the ground states. All geometries are optimized with the energy gradient technique. The calculated results predict that the stable structure is a diradical, the relative energies between singlets and triplets are influenced by the substituents. And the ground states for H2COO, H(CH3)COO, and (CH3)2COO are singlet (1A), the ground states for HFCOO, and F2COO are triplet (3A). The cis forms of HFCOO and H(CH3)COO are found to be more stable than the corresponding trans forms.