Quantum-Chemical Prediction of Molecular and Electronic Structure of Carbon-Nitrogen Chemical Compound with Unusual Ratio Atoms: C(N20)

Oleg V Mikhailov; Denis V Chachkov

doi:10.3390/ijms24065172

Quantum-Chemical Prediction of Molecular and Electronic Structure of Carbon-Nitrogen Chemical Compound with Unusual Ratio Atoms: C(N₂₀)

Int J Mol Sci. 2023 Mar 8;24(6):5172. doi: 10.3390/ijms24065172.

Authors

Oleg V Mikhailov¹, Denis V Chachkov²

Affiliations

¹ Department of Analytical Chemistry, Certification and Quality Management, Kazan National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia.
² Kazan Department of Joint Supercomputer Center of Russian Academy of Sciences-Branch of Federal Scientific Center "Scientific Research Institute for System Analysis of the RAS", Lobachevskii Street 2/31, 420111 Kazan, Russia.

Abstract

Using various versions of quantum-chemical calculation, namely four versions of density functional theory (DFT), (DFT B3PW91/TZVP, DFT M06/TZVP, DFT B3PW91/Def2TZVP, and DFT M06/Def2TZVP) and two versions of the MP method (MP2/TZVP and MP3/TZVP), the existence possibility of the carbon-nitrogen-containing compound having an unusual M: nitrogen ratio of 1:20, unknown for these elements at present, was shown. Structural parameters data are presented; it was noted that, as may be expected, CN₄ grouping has practically a tetrahedral structure, and the chemical bond lengths formed by nitrogen atoms and a carbon atom in the frameworks of each of the calculation methods indicated above are equal to each other. Thermodynamical parameters, NBO analysis data, and HOMO/LUMO images for this compound are also presented. A good agreement between the calculated data obtained using the above three quantum-chemical methods was noticed, too.

Keywords: C(N20); carbon-nitrogen compound; molecular structure; quantum-chemical calculation method.

MeSH terms

Carbon*
Models, Molecular
Nitrogen*
Organic Chemicals
Quantum Theory
Spectroscopy, Fourier Transform Infrared
Spectrum Analysis, Raman

Substances

Carbon
Nitrogen
Organic Chemicals

Grants and funding

This research received no external funding.