Stable structures of oxocarbons and pseudooxocarbons of group VI

Density functional theory has been used to study the geometries, electronic structure and harmonic vibrational frequencies of the oxocarbons and the pseudooxocarbons of group VI. The ability of the maximum hardness principle for predicting the stable structures of oxocarbons and pseudooxocarbons of group VI is tested by analyzing the results of these calculations. To obtain the stable structure, the geometrical parameters and stability of molecules are compared and analyzed. Bond orders of candidate molecules are calculated by using natural bond orbital analysis. Except selenium derivatives, atoms in molecule calculations prove being useful for studying the nature of carbon heteroatom bond. Chemical hardness is also reported. This study reveals that (1) DFT gives very similar geometries and energies to ab-initio methods and (2) the maximum hardness principle (MHP) is not verified for some of these structures. Data for C6Se6, which are new, are presented in this work.