30
1 Introduction
73. Rice BM, Sahu S, Owens FJ (2002) Density functional calculations of bond dissociation
energies for NO 2 scission in some nitroaromatic molecules. J Mol Struct THEOCHEM
583(1):69–72
74. Li J (2010) Relationships for the impact sensitivities of energetic C-nitro compounds based
on bond dissociation energy. J Phys Chem B 114(6):2198–2202
75. Li X-H, Han D-F, Zhang X-Z (2013) Investigation of correlation between impact sensitivities
and bond dissociation energies in benzenoid nitro compounds. J Struct Chem 54(3):499–504
76. Mathieu D (2013) Toward a physically based quantitative modeling of impact sensitivities. J
Phys Chem A 117(10):2253–2259
77. Yuan B, Yu Z, Bernstein ER (2014) Initial decomposition mechanism for the energy release
from electronically excited energetic materials: FOX-7 (1,1-diamino-2,2-dinitroethene,
C2H4N4O4). J Chem Phys 140(7)
78. Booth RS, Butler LJ (2014) Thermal decomposition pathways for 1,1-diamino-2,2dinitroethene (FOX-7). J Chem Phys 141(13)
79. Chakraborty D, Muller RP, Dasgupta S, Goddard WA (2001) Mechanism for unimolecular
decomposition of HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocine), an Ab initio study. J Phys
Chem A 105(8):1302–1314
80. Cohen R, Zeiri Y, Wurzberg E, Kosloff R (2007) Mechanism of thermal unimolecular decomposition of TNT (2,4,6-trinitrotoluene): a DFT study. J Phys Chem A 111(43):11074–11083
81. Politzer P, Murray JS (1996) Relationships between dissociation energies and electrostatic
potentials of C-NO2 bonds: applications to impact sensitivities. J Mol Struct 376(1–3):419–
424
82. Murray JS, Concha MC, Politzer P (2009) Links between surface electrostatic potentials of
energetic molecules, impact sensitivities and C-NO2/N-NO2 bond dissociation energies. Mol
Phys 107(1):89–97
83. Politzer P, Lane P, Murray JS (2017) Sensitivities of ionic explosives. Mol Phys 115(5):497–
509
84. Murray JS, Lane P, Politzer P (1995) Relationships between impact sensitivities and molecular
surface electrostatic potentials of nitroaramatic and nitroheterocyclic molecules. Mol Phys
85(1):1–8
85. Bankiewicz B, Matczak P, Palusiak M (2012) Electron density characteristics in bond critical
point (QTAIM) versus interaction energy components (SAPT): the case of charge-assisted
hydrogen bonding. J Phys Chem A 116(1):452–459
86. Espinosa E, Souhassou M, Lachekar H, Lecomte C (1999) Topological analysis of the electron
density in hydrogen bonds. Acta Crystallogr Sect B: Struct Sci 55(4):563–572
87. Grabowski SJ (2004) Hydrogen bonding strength—measures based on geometric and
topological parameters. J Phys Org Chem 17(1):18–31
88. Rice BM, Hare JJ (2002) A quantum mechanical investigation of the relation between impact
sensitivity and the charge distribution in energetic molecules. J Phys Chem A 106(9):1770–
1783
89. Hammerl A, Klapötke TM, Nöth H, Warchhold M, Holl G (2003) Synthesis, structure, molecular orbital and valence bond calculations for tetrazole azide, CHN7. Propellants Explos
Pyrotech 28(4):165–173
90. Gökçinar E, Klapötke TM, Bellamy AJ (2010) Computational study on 2,6-diamino-3,5dinitropyrazine and its 1-oxide and 1,4-dioxide derivatives. J Mol Struct THEOCHEM 953(1–
3):18–23
91. Politzer P, Lane P, Murray JS (2013) Tricyclic polyazine N-oxides as proposed energetic
compounds. Cent Eur J Energ Mater 10(3):305–324
92. Zhang J, Zhang Q, Vo TT, Parrish DA, Shreeve JM (2015) Energetic salts with stacking and
hydrogen-bonding interactions lead the way to future energetic materials. J Am Chem Soc
137(4):1697–1704
93. Ma Y, Meng L, Li H, Zhang C (2017) Enhancing intermolecular interactions and their
anisotropy to build low-impact-sensitivity energetic crystals. CrystEngComm 19(23):3145–
3155
1 Introduction
73. Rice BM, Sahu S, Owens FJ (2002) Density functional calculations of bond dissociation
energies for NO 2 scission in some nitroaromatic molecules. J Mol Struct THEOCHEM
583(1):69–72
74. Li J (2010) Relationships for the impact sensitivities of energetic C-nitro compounds based
on bond dissociation energy. J Phys Chem B 114(6):2198–2202
75. Li X-H, Han D-F, Zhang X-Z (2013) Investigation of correlation between impact sensitivities
and bond dissociation energies in benzenoid nitro compounds. J Struct Chem 54(3):499–504
76. Mathieu D (2013) Toward a physically based quantitative modeling of impact sensitivities. J
Phys Chem A 117(10):2253–2259
77. Yuan B, Yu Z, Bernstein ER (2014) Initial decomposition mechanism for the energy release
from electronically excited energetic materials: FOX-7 (1,1-diamino-2,2-dinitroethene,
C2H4N4O4). J Chem Phys 140(7)
78. Booth RS, Butler LJ (2014) Thermal decomposition pathways for 1,1-diamino-2,2dinitroethene (FOX-7). J Chem Phys 141(13)
79. Chakraborty D, Muller RP, Dasgupta S, Goddard WA (2001) Mechanism for unimolecular
decomposition of HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocine), an Ab initio study. J Phys
Chem A 105(8):1302–1314
80. Cohen R, Zeiri Y, Wurzberg E, Kosloff R (2007) Mechanism of thermal unimolecular decomposition of TNT (2,4,6-trinitrotoluene): a DFT study. J Phys Chem A 111(43):11074–11083
81. Politzer P, Murray JS (1996) Relationships between dissociation energies and electrostatic
potentials of C-NO2 bonds: applications to impact sensitivities. J Mol Struct 376(1–3):419–
424
82. Murray JS, Concha MC, Politzer P (2009) Links between surface electrostatic potentials of
energetic molecules, impact sensitivities and C-NO2/N-NO2 bond dissociation energies. Mol
Phys 107(1):89–97
83. Politzer P, Lane P, Murray JS (2017) Sensitivities of ionic explosives. Mol Phys 115(5):497–
509
84. Murray JS, Lane P, Politzer P (1995) Relationships between impact sensitivities and molecular
surface electrostatic potentials of nitroaramatic and nitroheterocyclic molecules. Mol Phys
85(1):1–8
85. Bankiewicz B, Matczak P, Palusiak M (2012) Electron density characteristics in bond critical
point (QTAIM) versus interaction energy components (SAPT): the case of charge-assisted
hydrogen bonding. J Phys Chem A 116(1):452–459
86. Espinosa E, Souhassou M, Lachekar H, Lecomte C (1999) Topological analysis of the electron
density in hydrogen bonds. Acta Crystallogr Sect B: Struct Sci 55(4):563–572
87. Grabowski SJ (2004) Hydrogen bonding strength—measures based on geometric and
topological parameters. J Phys Org Chem 17(1):18–31
88. Rice BM, Hare JJ (2002) A quantum mechanical investigation of the relation between impact
sensitivity and the charge distribution in energetic molecules. J Phys Chem A 106(9):1770–
1783
89. Hammerl A, Klapötke TM, Nöth H, Warchhold M, Holl G (2003) Synthesis, structure, molecular orbital and valence bond calculations for tetrazole azide, CHN7. Propellants Explos
Pyrotech 28(4):165–173
90. Gökçinar E, Klapötke TM, Bellamy AJ (2010) Computational study on 2,6-diamino-3,5dinitropyrazine and its 1-oxide and 1,4-dioxide derivatives. J Mol Struct THEOCHEM 953(1–
3):18–23
91. Politzer P, Lane P, Murray JS (2013) Tricyclic polyazine N-oxides as proposed energetic
compounds. Cent Eur J Energ Mater 10(3):305–324
92. Zhang J, Zhang Q, Vo TT, Parrish DA, Shreeve JM (2015) Energetic salts with stacking and
hydrogen-bonding interactions lead the way to future energetic materials. J Am Chem Soc
137(4):1697–1704
93. Ma Y, Meng L, Li H, Zhang C (2017) Enhancing intermolecular interactions and their
anisotropy to build low-impact-sensitivity energetic crystals. CrystEngComm 19(23):3145–
3155