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. 2021 Nov 8;11(57):35974-35981.
doi: 10.1039/d1ra07549g. eCollection 2021 Nov 4.

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

Denis V Chachkov  1   2 , Oleg V Mikhailov  2
Affiliations

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

Denis V Chachkov et al. RSC Adv. .

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.

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Conflict of interest statement

The authors declare that they have no conflict of interest, financial or otherwise.

Figures

Fig. 1
Fig. 1. Molecular structures of the C(N12) compound obtained as a result of DFT B3PW91/TZVP quantum-chemical calculation: (a) front view, (b) side view.
Fig. 2
Fig. 2. The images of highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals in the C(N12) (ground state – spin singlet, MS = 1) according to DFT B3PW91/TZVP, MP2/TZVP and MP3/TZVP methods. The energies values of these molecular orbitals (in brackets) are given in eV.
See this image and copyright information in PMC

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