The Change of Energy of Atoms at the FOX-7 Isomerization

Document Type : Research Article

Authors

1 Shiite Department, Faculty of Science, Imam Khomeini Memorial –Shahr-e-Rey Branch, Islamic Azad University, Tehran, I.R. IRAN

2 Young and Elite Researchers Club, Imam Khomeini Memorial –Shahr-e-Rey Branch, Islamic Azad University, Tehran, I.R. IRAN

Abstract

In this research, the energies of atoms at the isomerization of 1,1-diamino-2,2-dinitroethene (FOX-7) to Nitrite isomer and Hydrogen transfer isomer have been investigated using Density Functional Theory (DFT) at the level of Quantum mechanics calculation of B3LYP/aug-cc-pVDZ. The study of energies of atoms using Quantum Theory Atoms in Molecules (QTAIM), shows the variations of the energy of atoms from FOX-7 to the product. The connected Carbon atom to NO2 group and also Nitrogen of NO2 have the most contribution at the processing of the formation of Nitrite isomer and transition state from FOX-7. At the formation of H-transfer isomer from FOX-7, the role of Nitrogen atoms of NO2 and NH2 groups at the trance position are important; but the changes of the energy of connected Carbon atom to NO2 group and also Oxygen of this group are notable in this process. The difference in energy of structures at the QTAIM analysis has been compared with DFT results.

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References

[1] نجف پور، جمشید.؛ زهری، نرگس؛ هندسه، ساختار مولکولی و پیوند شیمیایی در ماده منفجره  FOX-7، مجله علمی- پژوهشی مواد پرانرژی، (2) 3 : -8173 (1387)
[2] Bemm U., Östmark H., 1,1-Diamino-2,2-Dinitroethylene: a Novel Energetic Material with Infinite Layers in Two Dimentions, Acta Cryst  C, 54: 1997 -1999(1998).
[3] Dorsett H., Computational Studies of FOX-7, A New Insensitive Explosive, DSTO-TR-1054, Australia, (2000).
[4] Najafpour  J.,  Zohari  N., The Structure and Chemical Bond of FOX-7: The AIM Analysis and Vibrational Normal Modes, Iran. J. Chem. Chem. Eng, 30: 113-120(2011).
[5] Mohammadi M., Hashemi Dashtaki S.L., Ramazani S., Karami B., Chemical Kinetics for Reaction of 5-Nitro-1H-benzo[d]imidazole to Produce 6-Nitro-1H-benzo[d]imidazole and Calculation of Heat Capacity of Activation, Phys.Chem. Res, 5: 409-424 (2017).
[6] آزادی، رؤیا؛ نظری فر، زهرا؛ نیترودار کردن ترکیبات آروماتیک با استفاده از N-برموسوکسینیمید، سدیم نیتریت به عنوان یک سیستم ملایم و گزینشی، نشریه شیمی و مهندسی شیمی ایران،(4) 36 :89 تا 95 (1396).
[7] سلیمانی امیری، سمیه؛ کسایی، محمدزمان؛ بررسی محاسباتی حالتهای الکترونی یکتایی، سه تایی و پنج تایی نایترنواتینیل هالوسایلیلن، نشریه شیمی و مهندسی شیمی ایران، (4) 35 :87 تا 98 (1395).
[8] Alecu M., Zheng  J., Zhao Y., Truhlar, D G., Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries, J. Chem. Theory Comput. 6: 2872–2887 (2010).
[9] Bader R F W., “Atoms in Molecules: A Quantum Theory”, Oxford University Press: Oxford, U.K. (1990).
[10] Popelier P L A., “Atoms in Molecules: An Introduction”, Prentice Hall, England (2000).
[11] Frisch M. J., Trucks G. W., Schlegel H B., Scuseria G E., Robb M A., Cheeseman J R., Montgomery J A., Vreven T., Kudin K N., Burant J C., M.Millam J., Iyengar S S., Tomasi J., Yazyev O., Austin A J., Cammi R., Pople J A.; “Revision B.03 ed., Gaussian, Inc., Pittsburgh PA”, (2003).
[12] Biegler F., Bayles D., AIM2000, J. Comp. Chem, 22: 545-559(2001).
[13] خان محمدی، آزاده؛ مطالعه نظری برهمکنش های مولکولی مشتقات بنزن پارا استخلاف شده با سیانید هیدروژن، نشریه شیمی و مهندسی شیمی ایران، (1) 36 :21 تا 33 (1396).
[14] Bader R F W., Everyman's Derivation of the Theory of Atoms in Molecules, J. Phys. Chem. A, 111: 7966- 7972 (2007).

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