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

Mikhailov, Oleg V.; Chachkov, Denis V.

doi:10.3390/ijms24065172

Open AccessArticle

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

by

Oleg V. Mikhailov

^1,*

and

Denis V. Chachkov

²

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

^*

Author to whom correspondence should be addressed.

Int. J. Mol. Sci. 2023, 24(6), 5172; https://doi.org/10.3390/ijms24065172

Submission received: 16 February 2023 / Revised: 5 March 2023 / Accepted: 6 March 2023 / Published: 8 March 2023

(This article belongs to the Special Issue Feature Papers in 'Physical Chemistry and Chemical Physics' 2023)

Download

Browse Figures

Versions Notes

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

Share and Cite

MDPI and ACS Style

Mikhailov, O.V.; Chachkov, D.V. Quantum-Chemical Prediction of Molecular and Electronic Structure of Carbon-Nitrogen Chemical Compound with Unusual Ratio Atoms: C(N₂₀). Int. J. Mol. Sci. 2023, 24, 5172. https://doi.org/10.3390/ijms24065172

AMA Style

Mikhailov OV, Chachkov DV. Quantum-Chemical Prediction of Molecular and Electronic Structure of Carbon-Nitrogen Chemical Compound with Unusual Ratio Atoms: C(N₂₀). International Journal of Molecular Sciences. 2023; 24(6):5172. https://doi.org/10.3390/ijms24065172

Chicago/Turabian Style

Mikhailov, Oleg V., and Denis V. Chachkov. 2023. "Quantum-Chemical Prediction of Molecular and Electronic Structure of Carbon-Nitrogen Chemical Compound with Unusual Ratio Atoms: C(N₂₀)" International Journal of Molecular Sciences 24, no. 6: 5172. https://doi.org/10.3390/ijms24065172

APA Style

Mikhailov, O. V., & Chachkov, D. V. (2023). Quantum-Chemical Prediction of Molecular and Electronic Structure of Carbon-Nitrogen Chemical Compound with Unusual Ratio Atoms: C(N₂₀). International Journal of Molecular Sciences, 24(6), 5172. https://doi.org/10.3390/ijms24065172

Note that from the first issue of 2016, this journal uses article numbers instead of page numbers. See further details here.

Article Menu

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

Abstract

Share and Cite

Article Metrics

Article Access Statistics

Further Information

Guidelines

MDPI Initiatives

Follow MDPI