The relationship between the heats of formation and the molecular electrostatic potentials of polyazaarenes

Central European Journal of Energetic Materials

Volumn 10, Issue 1, 2013, Pages 103-112

  Bartošková, Monika ^a   Friedl, Zdeněk ^a  

^a BRNO UNIVERSITY OF TECHNOLOGY   (Czech Republic)

Author keywords

Azines; Azoles; Heat of formation; High nitrogen compounds; Molecular surface electrostatic potential

Indexed keywords

AZINES; AZOLES; HEAT OF FORMATION; HIGH-NITROGEN COMPOUND; MOLECULAR SURFACE ELECTROSTATIC POTENTIALS;

ELECTROSTATICS; GASES; NITROGEN COMPOUNDS;

NITROGEN;

EID: 84880815237     PISSN: 17337178     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (20)

1. Murray J.S., Politzer P., The Electrostatic Potential: an Overview, WIREs Comput. Mol. Sci., 2011, 1, 153-163.
2. Bulat F.A., Toro-Labbé A., Brinck T., Murray J.S., Politzer P., Quantitative Analysis of Molecular Surfaces: Areas, Volumes, Electrostatic Potentials and Average Local Ionization Energies, J. Mol. Model., 2010, 16, 1679-1691.
3. Politzer P., Murray J.S., Molecular Electrostatic Potentials in the Computational Characterization of Energetic Compounds, New Trends Res. Energ. Mater., Proc. Semin., 9th, Pardubice, Czech Republic, 2006, 65-74.
4. Singh R.P., Gao H., Meshri D.T., Shreeve J.M., Nitrogen-Rich Heterocycles, in: High Energy Density Materials, (Klapötke T.M., Ed.), Struct. Bond., 2007, vol. 125, pp. 35-83.
5. Klapötke T.M., New Nitrogen-Rich High Explosives, in: High Energy Density Materials, (Klapötke T.M., Ed.), Struct. Bond., 2007, vol. 125, pp. 85-121.
6. Steinhauser G., Klapötke T.M., "Green" Pyrotechnics: A Chemist's Challenge. Angew. Chem. Int. Ed., 2008, 47, 3330-3347.
7. SPARTAN'10 WinP 64 bit, Wavefunction, Irvine 2010.
8. Politzer P., Lane P., Concha M.C.: Computational Approaches to Heats of Formation, in: Energetic Materials, Part I. Decomposition, Crystal and Molecular Properties (Politzer P., Murray J. S., Eds.), Theor. Comput. Chem. 2003, 12, 247-277.
9. Hehre W.J., A Guide to Molecular Mechanics and Quantum Chemical Calculations, Wavefunction, Irvine, 2003.
10. NIST Standard Reference Database, Number 69, 2008, NIST Chemistry Web Book .
11. Bader F.W.R., Carroll M.T., Cheesman J.R., Chang C., Properties of Atoms in Molecules: Atomic Volumes, J. Am. Chem. Soc., 1987, 109, 7968-7979.
12. Murray J.S., Lane P., Politzer P., Relationships between Impact Sensitivities and Molecular Surface Electrostatic Potentials of Nitroaromatic and Nitroheterocyclic Molecules, Mol. Phys., 1995, 85, 1-8.
13. Pexa M., Friedl Z. : Relationship between Bond Disproportionation Energy and Molecular Surface Electrostatic Potential, New Trends Res. Energ. Mater., Proc. Semin., 14th, Pardubice, Czech Republic, 2011, 893-899.
14. Pexa M., Friedl Z., Relationships between Reactivity and Molecular Electrostatic Potential of Nitroaromatic Energetic Materials, Chem. Listy, 2011, 105, 944.
15. da Silva G., Moore E.E., Bozzelli J.W., Quantum Chemical Study of the Structure and Thermochemistry of the Five-membered Nitrogen-containing Heterocycles and Their Anions and Radicals, J. Phys. Chem. A, 2006, 110, 13979-13988.
16. Williams C.I., Whitehead M.A., Aromatic Nitrogen Heterocyclic Heats of Formation: a Comparison of Semiempirical and ab initio Treatments. J. Mol. Struct. THEOCHEM, 1997, 393, 9-24.
17. Matulis V.E., Ivashkevich O.A., Gaponik P.N., Elkind P.D., Sukhanov G.T., Bazyleva A.B., Zaitsau D.H., Theoretical Study of Gas-phase Formation Enthalpies and Isomerism for 4(5)-nitro-1,2,3-triazole and Its N-Alkyl Derivatives and Experimental Determination of Formation Enthalpy for 2-Methyl-4-nitro-1,2,3- triazole, J. Mol. Struct. THEOCHEM, 2008, 854, 18-25.
18. Abou-Rachid H., Song Y., Hu A., Dudiy S., Zybin S.V., Goddard III W.A., Predicting Solid-State Heats of Formation of Newly Synthesized Polynitrogen Materials by using Quantum Mechanical Calculations, J. Phys. Chem. A, 2008, 112, 11914- 11920.
19. Murray J.S., Seminario J.M., Politzer P., A Computational Study of the Structures and Electrostatic Potentials of some Azines and Nitroazines, J. Mol. Struct. THEOCHEM, 1989, 187, 95-108.
20. Soscun H.J., Aray Y., Murgich J., Hinchliffe A., Ab initio Study of the Molecular Electrostatic Potential of Monocyclic and Bicyclic Azines, J. Mol. Struct. THEOCHEM, 1994, 307, 1-8.