Fig. 1.10 Correlations of C–NO 2 bond energies and impact sensitivity.
a Correlation of the electron density at the C–NO 2 bond midpoint against sensitivity. From Ref. [65], https://doi.org/10.
1016/0166-1280(85)80061-0. Copyright 1985 Elsevier.
b Correlation of C–NO 2 bond dissociation energy and impact
sensitivity. From Ref. [73], https://doi.org/10.1016/S01661280(01)00782-5. Copyright 2002, Elsevier . . . . . . . . . . . . . . . . 16
Fig. 1.11 Electrostatic potential surfaces for polynitroaromatic
molecules. Surfaces were calculated at B3LYP/6-31G* level
and coloured according to the legend at the top of the figure.
The experimental drop heights (h 50 ) are given below.
Figure and values from Ref. [88] . . . . . . . . . . . . . . . . . . . . . . . . 17
Fig. 1.12 Experimental impact sensitivity (h 50 ) against free space per
molecule in the unit cell, ΔV. Data are shown for (green)
nitramines, (blue) nitroaromatics and (red) other EMs that do
not fit these categories. Figure from Ref. [95], https://doi.org/
10.1007/s00894-014-2223-7. Copyright 2014,
Springer Nature. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
Fig. 1.13 Correlation of deformation energy to impact sensitivity.
a Comparison of deformation energies in two multicomponent materials with different packing arrangements,
from Ref. [92], https://doi.org/10.1021/ja5126275. Copyright
2015 American Chemical Society. b Comparison of
deformation energies in layered vs non-layered materials, from
Ref. [102], https://doi.org/10.1021/jacs.5b07852. Copyright
2015 American Chemical Society . . . . . . . . . . . . . . . . . . . . . . . . 19
Fig. 1.14 Effect of shear deformation on the electronic structure of
a-FOX-7 and TATB. Figures adapted with permission from
Ref. [110], https://doi.org/10.1103/PhysRevB.75.104111,
Copyright 2007 American Physical Society, and Ref. [111],
https://doi.org/10.1063/1.2719031, Copyright AIP
Publishing. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
Fig. 1.15 Correlation of experimental sensitivity against k pr . Test set
includes a diverse range of molecules with –NO 2 based
explosophores. Grey circles include carbonyl moieties.
Figure from Ref. [116], https://doi.org/10.1021/jp507057r.
Copyright 2014 American Chemical Society . . . . . . . . . . . . . . . 22
Fig. 1.16 Vibrational up-pumping model of Fried and Ruggiero.
a Phonon density of states derived from inelastic neutron
spectra. b Predicted sensitivity ordering based on
up-conversion rates into a select vibrational mode
(x ¼ 425 cm
−1 ) at 300 K. Figures reprinted with permission
from Ref. [119], https://doi.org/10.1021/j100090a012.
Copyright 1994 American Chemical Society . . . . . . . . . . . . . . . 23
xviii
List of Figures
a Correlation of the electron density at the C–NO 2 bond midpoint against sensitivity. From Ref. [65], https://doi.org/10.
1016/0166-1280(85)80061-0. Copyright 1985 Elsevier.
b Correlation of C–NO 2 bond dissociation energy and impact
sensitivity. From Ref. [73], https://doi.org/10.1016/S01661280(01)00782-5. Copyright 2002, Elsevier . . . . . . . . . . . . . . . . 16
Fig. 1.11 Electrostatic potential surfaces for polynitroaromatic
molecules. Surfaces were calculated at B3LYP/6-31G* level
and coloured according to the legend at the top of the figure.
The experimental drop heights (h 50 ) are given below.
Figure and values from Ref. [88] . . . . . . . . . . . . . . . . . . . . . . . . 17
Fig. 1.12 Experimental impact sensitivity (h 50 ) against free space per
molecule in the unit cell, ΔV. Data are shown for (green)
nitramines, (blue) nitroaromatics and (red) other EMs that do
not fit these categories. Figure from Ref. [95], https://doi.org/
10.1007/s00894-014-2223-7. Copyright 2014,
Springer Nature. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
Fig. 1.13 Correlation of deformation energy to impact sensitivity.
a Comparison of deformation energies in two multicomponent materials with different packing arrangements,
from Ref. [92], https://doi.org/10.1021/ja5126275. Copyright
2015 American Chemical Society. b Comparison of
deformation energies in layered vs non-layered materials, from
Ref. [102], https://doi.org/10.1021/jacs.5b07852. Copyright
2015 American Chemical Society . . . . . . . . . . . . . . . . . . . . . . . . 19
Fig. 1.14 Effect of shear deformation on the electronic structure of
a-FOX-7 and TATB. Figures adapted with permission from
Ref. [110], https://doi.org/10.1103/PhysRevB.75.104111,
Copyright 2007 American Physical Society, and Ref. [111],
https://doi.org/10.1063/1.2719031, Copyright AIP
Publishing. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
Fig. 1.15 Correlation of experimental sensitivity against k pr . Test set
includes a diverse range of molecules with –NO 2 based
explosophores. Grey circles include carbonyl moieties.
Figure from Ref. [116], https://doi.org/10.1021/jp507057r.
Copyright 2014 American Chemical Society . . . . . . . . . . . . . . . 22
Fig. 1.16 Vibrational up-pumping model of Fried and Ruggiero.
a Phonon density of states derived from inelastic neutron
spectra. b Predicted sensitivity ordering based on
up-conversion rates into a select vibrational mode
(x ¼ 425 cm
−1 ) at 300 K. Figures reprinted with permission
from Ref. [119], https://doi.org/10.1021/j100090a012.
Copyright 1994 American Chemical Society . . . . . . . . . . . . . . . 23
xviii
List of Figures