To sample various single bonds within diverse chemical environment, we have
chosen nine typical explosive molecules (see Fig. 2 for their structural diagrams)
with varied functional groups and geometric shapes, including cyclic 1-nitro-3methyl-1,3-diazacyclobutane (NMDACB), branched N-amino-N-methyl-nitramine
(AMNA), linear and branched 1-azide methyl-N-nitro-N-fluoro methyl carbamate
(AMNFMC), and aromatic TNT and its five derivatives: pentanitrotoluene (PNT),
1-methyl-3-hydroxy-6-amino-2,4,6-trinitrobenzene (TNCr), 1-methoxy-2,4,6trinitrobenzene (PAM), 2-chloro-3,5-dinitro-6-aminopyridine (CDNAPY), and
1,3,5-trimethyl-2,4,6-trinitrobenzene (TNM).
N
N
N
H
H
H
O
O
O
O
O
O
1
3
5
6
7
8
11
14
19
20
21
2
4
N
N
N
H
H
H
O
O
O
O
O
O
1
3
5
6
7
8
12
16
19
20
21
2
4
H
H
H
H
H
H
11
15
25
26
27
H
H
H
N
N
N
N
N
O
O
O
O
O
O
O
O
O
O
2
1
6
5
3
4
10
13
16
19
22
25
24
23
7
TNT
2,4,6-trinitrotoluene
TNM
1,3,5-trimethyl-2,4,6-trinitrobenzene
PNT
pentanitrotoluene
H
H
H
N
N
N
O
O
O
O
O
O
2
1
6
5
3
4
12
10
8
7
21
20
19
N
H
H
O
H
11
24
23
22
9
N
1
3
5
6
2
4
Cl
N
N
H
N
H
H
O
O
O
O
7
10
17
16
8
15
9
O
O
N
N
N
O
O
O
O
O
H
H
H
1
2
3
4
5
6
7
17
9
22
21
20
10
8
TNCr
1-methyl-3-hydroxy-6-amino2,4,6-trinitrobenzene
CDNAPY
2-chloro-3,5-dinitro-6-aminopyridine
PAM
1-methoxy-2,4,6-trinitrobenzene
H
N
N
H
N
H
H
H
O
O
3
11
10
2
4
1
9
8
7
N
N
N
H
H
H
H
H
O
O
1
9
10
2
4
3
5
15
14
13
6
N
N
N
O
H
N
O
N
O
O
H
H
F
9
8
7
4
15
3
11
5
1
6
16
10
17
2
AMNA
N-amino-N-methyl-nitramine
NMDACB
1-nitro-3-methyl-1,3-diazacyclobutane
AMNFMC
1-azide methyl-N-nitro-N-fluoro
methyl carbamate
Fig. 2 Molecular structures of selected explosive compounds (some hydrogens omitted for
clarity)
Effective Bond-Strength Indicators
49