Abstract
Structural and thermodynamic properties for the OCCN radical and its cation were estimated with hybrid, gradient-corrected and local density functional theory methods by using three various Gaussian type basis sets. It was estimated that the radical structure should be a zig-zag structure, which corresponds to the sp 2 hybridization of the carbonyl carbon, while the OCCN cation is linear. The radical ionization potential should be between 8.7 and 9.1 eV with the enthalpy of formation at approximately 51 kcal/mol. It was computed in the infrared spectra that there were two strong absorptions at 1863 and 2080 cm −1 for the CO and the CN functionalities and they should be observable for the OCCN radical.
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