A new chemical compound with an unusual ratio of number of carbon and nitrogen atoms – C(N12): quantum-chemical modelling

Abstract

Based on the results of a quantum chemical calculation using the DFT B3PW91/TZVP, MP2/TZVP and MP3/TZVP levels, the possibility of the existence of carbon–nitrogen compounds having the unusual carbon : nitrogen ratio 1 : 12, which is unknown for these elements at present, was shown. Data on the structural parameters are presented; it was shown that all CN₄ groupings are strictly planar. In addition, the bond lengths formed by nitrogen atoms and a C atom are equal to each other, and the bond angles formed by nitrogen atoms and a C atom are equal to 90.0°, or practically do not differ from this value. Thermodynamical parameters, NBO analysis data and HOMO/LUMO images for this compound are presented, too. Good agreement was found between the calculated data obtained using the above three quantum-chemical methods.