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The Gaussian G4 enthalpy of formation of propargylamine and propargyloxy derivatives of triazido-s-triazine

Sergei Vitalevich Karpov 1
Sergei Vitalevich Karpov
, 
Artem Olegovich Petrov 1
Artem Olegovich Petrov
,  , 
Elmira Rashatovna Badamshina 1
Elmira Rashatovna Badamshina
10.1016/j.mencom.2022.05.015
Published 2022-04-29
Communication , Volume 32, Issue 3, 338-340
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Karpov S. V. et al. The Gaussian G4 enthalpy of formation of propargylamine and propargyloxy derivatives of triazido-s-triazine // Mendeleev Communications. 2022. Vol. 32. No. 3. pp. 338-340.
GOST all authors (up to 50) Copy
Karpov S. V., Petrov A. O., Malkov G. V., Badamshina E. R. The Gaussian G4 enthalpy of formation of propargylamine and propargyloxy derivatives of triazido-s-triazine // Mendeleev Communications. 2022. Vol. 32. No. 3. pp. 338-340.
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TY - JOUR
DO - 10.1016/j.mencom.2022.05.015
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.05.015
TI - The Gaussian G4 enthalpy of formation of propargylamine and propargyloxy derivatives of triazido-s-triazine
T2 - Mendeleev Communications
AU - Karpov, Sergei Vitalevich
AU - Petrov, Artem Olegovich
AU - Malkov, Georgiy Vasil'evich
AU - Badamshina, Elmira Rashatovna
PY - 2022
DA - 2022/04/29
PB - Mendeleev Communications
SP - 338-340
IS - 3
VL - 32
ER -
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@article{2022_Karpov,
author = {Sergei Vitalevich Karpov and Artem Olegovich Petrov and Georgiy Vasil'evich Malkov and Elmira Rashatovna Badamshina},
title = {The Gaussian G4 enthalpy of formation of propargylamine and propargyloxy derivatives of triazido-s-triazine},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {Mendeleev Communications},
month = {Apr},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.05.015},
number = {3},
pages = {338--340},
doi = {10.1016/j.mencom.2022.05.015}
}
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Karpov, Sergei Vitalevich, et al. “The Gaussian G4 enthalpy of formation of propargylamine and propargyloxy derivatives of triazido-s-triazine.” Mendeleev Communications, vol. 32, no. 3, Apr. 2022, pp. 338-340. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.05.015.

Keywords

s-triazine derivatives
G4-enthalpy of formation
group-contribution to the enthalpy
triazido-s-triazine

Abstract

Enthalpies of formation in gas phase of three series of energetic derivatives of triazido-s-triazine containing propynyloxy, propynylamine and methylpropynylamine groups were calculated using G4 method. Contributions of each group to the enthalpy of formation of the discussed compounds were estimated in order to apply the increment method for quick estimation of this thermodynamic parameter for substituted s-triazines.

References

1.
New s-Triazine Herbicides
KOOPMAN H., UHLENBROEK J.H., DAAMS J.
Nature, 1957
2.
Effect of polymorphic phase transitions on stability of energetic compounds. Thermal transformations of 2,4,6-tris(2,2,2-trinitroethylnitramino)-1,3,5-triazine
Zakharov V.V., Chukanov N.V., Larikova T.S., Shilov G.V., Korepin A.G., Pivkina A.N., Monogarov K.A., Korsunskiy B.L., Korchagin D.V., Aldoshin S.M.
Russian Chemical Bulletin, 2020
4.
10.1016/j.mencom.2022.05.015_b0020
Malkov
Russ. Chem. Bull., 1940
5.
Synthesis and Characterization of the Nitrogen-Rich Hyperbranched Polymers - Poly([1,2,3]-Triazole-[1,3,5]-Triazine)s
Malkov G., Shastin A., Estrin Y., Badamshina E., Mikhailov Y.
Propellants, Explosives, Pyrotechnics, 2008
6.
Efficiency and Fidelity in a Click-Chemistry Route to Triazole Dendrimers by the Copper(I)-Catalyzed Ligation of Azides and Alkynes
Wu P., Feldman A.K., Nugent A.K., Hawker C.J., Scheel A., Voit B., Pyun J., Fréchet J.M., Sharpless K.B., Fokin V.V.
Angewandte Chemie, 2004
7.
Synthesis of azidopropargylamino-substituted 1,3,5-triazines – novel monomers for the production of energetic polymers
Shastin A.V., Petrov A.O., Malkov G.V., Gavrishova T.N.
Chemistry of Heterocyclic Compounds, 2021
8.
An efficient and controlled synthesis of persulfonylated G1 dendrimers via click reaction
Khanam S., Rai S.K., Verma D., Khanna R.S., Tewari A.K.
RSC Advances, 2016
9.
10.1016/j.mencom.2022.05.015_b0045
Yanovskii
Russ. Chem. Bull., 1848
11.
Multilevel core-shell strategies for improving mechanical properties of energetic polymeric composites by the “grafting-from” route
He G., Li X., Bai L., Meng L., Dai Y., Sun Y., Zeng C., Yang Z., Yang G.
Composites Part B: Engineering, 2020
12.
Gaussian-4 theory
Curtiss L.A., Redfern P.C., Raghavachari K.
Journal of Chemical Physics, 2007
14.
Solution Structure of Azidoalcohols Studied by IR Spectroscopy and Quantum Chemistry
Karpov S.V., Lodygina V.P., Malkov G.V.
Journal of Applied Spectroscopy, 2014
15.
Revised M06 density functional for main-group and transition-metal chemistry
Wang Y., Verma P., Jin X., Truhlar D.G., He X.
Proceedings of the National Academy of Sciences of the United States of America, 2018
16.
Heats of Formation from G2, G2(MP2), and G2(MP2,SVP) Total Energies
Nicolaides A., Rauk A., Glukhovtsev M.N., Radom L.
The Journal of Physical Chemistry, 1996
17.
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
Curtiss L.A., Raghavachari K., Redfern P.C., Pople J.A.
Journal of Chemical Physics, 1997
20.
Thermochemistry of Evaporation and Sublimation of 2,4,6-Triazido-1,3,5-triazine
Korsunskiy B., Nedel'ko V., Zakharov V., Chukanov N., Chervonnyi A., Larikova T., Chapyshev S.
Propellants, Explosives, Pyrotechnics, 2016
21.
NIST Chemistry WebBook: NIST Organic Thermochemistry Archive, eds. P. J. Linstrom and W. G. Mallard, Gaithersburg, MD, 2021.
22.
Thermochemical and Energy Characteristics of 1,4-Diethynylbenzene
Lempert D.B., Zyuzin I.N., Nabatova A.V., Kazakov A.I., Yanovskii L.S.
Combustion, Explosion and Shock Waves, 2019
23.
Kinetic Study of the Polyaddition of Azide-Alkyne AB2 Monomers in Nonisotermic Conditions
Petrov A.O., Malkov G.V., Karpov S.V., Shastin A.V., Bakeshko A.V.
Key Engineering Materials, 2019