Predictive Modeling of Molecules of High-Energy Heterocyclic Compounds

Волохов, В. М.; Zyubina, T. S.; Volokhov, A. V.; Amosova, Elena S.; Варламов, Д. А.; Лемперт, Д. Б.; Yanovskii, L. S.

doi:10.1134/s0036023621010113

Cited by 7 publications

(2 citation statements)

References 36 publications

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“…The enthalpy of formation of the investigated gaseous molecules was calculated by the atomization method as was described in our previous works [4,5]. The simulation was performed within the Gaussian 09 package [6] using the hybrid density functional B3LYP [7,8] with the basis set 6-311+G(2d,p), which had already proven itself in molecular calculations, and the combined methods CBS-4M [9,10] and G4 [11,12].…”

Section: Calculation Methodsmentioning

confidence: 99%

“…They have not been synthesized yet, and their thermochemical properties have been studied for the first time in this work. It should be noted that for molecules of such complexity, the spread of experimental data might be larger than that of calculated one, as it has been observed in one of our previous works [4]. The article is organized as follows.…”

Section: Introductionmentioning

confidence: 93%

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Computer Design of Structure of Molecules of High-Energy Tetrazines. Calculation of Thermochemical Properties

Волохов

Amosova

Volokhov

et al. 2020

JSFI

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The article presents high-performance calculations, using quantum chemical ab initio methods, of thermochemical characteristics of high-energy compounds: C2N6O4, C2N6O5, C2N6O6, C2H2N6O4, C3HN7O6, C3HN7O4F2, C4N10O12, C3HN6O4F , C4N10O8F4, C4N8O8F2. The IR absorption spectra, structural parameters and atomic displacements for the most intense vibrations, as well as the enthalpies of formation are provided in the article. The calculations were performed at the B3LYP/6-311+G(2d,p) level and using the combined methods CBS-4M and G4 within the Gaussian 09 application package (Linda parallelization). It is shown that the enthalpy of formation depends on the molecule structure. Keywords: high-performance computing, enthalpy of formation, quantum-chemical calculations, high-enthalpy compounds, IR spectra of gaseous molecules, combined CBS-4M method, combined G4 method.

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