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Quantum-Chemical Calculations of the Enthalpy of Formation for 5/6/5 Tricyclic Tetrazine Derivatives Annelated with Nitrotriazoles

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, SPECTROSCOPY
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Abstract

This paper presents the study of the calculated physicochemical properties of new high-energy 5/6/5 tricyclic structures, which are 1,2,3,4- or 1,2,4,5-tetrazines, fused with a pair of 1H-1,2,4-, 4H-1,2,4-, or 1H-1,2,3-triazoles. The values of the enthalpy of formation in the gaseous phase are determined by high-performance quantum-chemical calculations (in the Gaussian 09 program package) using various methods for solving the stationary Schrödinger equation, including G4, G4MP2, ωB97XD/aug-cc-pVTZ, CBS-APNO, CBS-QB3, CBS-4M, B3LYP/6-311+G(2d,p), and M062X/6-311+G(2d,p). The results of the calculations obtained by the methods of atomization and isogyric reactions are analyzed. Various calculation methods are compared in terms of accuracy and time consumption.

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ACKNOWLEDGMENTS

This study was carried out using the equipment of the Center for Collective Use of High-Performance Computing Resources of Moscow State University [46–48] (projects Enthalpy-2065 and Enthalpy-2219) and the computing resources of the Institute of Problems of Chemical Physics of the Russian Academy of Sciences. V.V. Parakhin was involved in setting the scientific problem, reviewing the literature, analyzing the results, and writing and editing the article.

Funding

V.M. Volokhov, E.S. Amosova, and A.V. Volokhov carried out quantum-chemical research in accordance with a state assignment (state registration numbers AAAA-A19-119120690042-9 and AAAA-A19-119111390022-2). Calculations using resource-intensive methods were carried out with the support of the Russian Foundation for Basic Research as part of project 20-07-00319. D.B. Lempert assessed the energy potential of the compounds as part of a state assignment (state registration number AAAA-A19-119101690058-9). T.S. Zyubina calculated and analyzed the IR-spectra and atomic displacements as part of a state assignment (state registration number AAAA-A19-119061890019-5).

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Authors and Affiliations

  1. Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Russia

    V. M. Volokhov, E. S. Amosova, A. V. Volokhov, D. B. Lempert & T. S. Zyubina

  2. Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russia

    V. V. Parakhin

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  1. V. M. Volokhov
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Correspondence to E. S. Amosova.

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Volokhov, V.M., Parakhin, V.V., Amosova, E.S. et al. Quantum-Chemical Calculations of the Enthalpy of Formation for 5/6/5 Tricyclic Tetrazine Derivatives Annelated with Nitrotriazoles. Russ. J. Phys. Chem. B 18, 28–36 (2024). https://doi.org/10.1134/S1990793124010196

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