Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and 15N NMR Chemical Shifts of Nitro Groups

Table 3

Absolute energies, code designations, 𝑅_C−NNitrobond distances, nitro charges (𝑄_Nitro), ¹⁵N_Nitro NMR calculated chemical shifts, and predicted heats of explosion for some nitroaromatic compounds.

Number	Chemical name	Code designation	Energy^a (hartrees)	Distance 𝑅C−NNitro(Å)	NBO^b charge –𝑄Nitro	Calculated^c  15NNitro (ppm)	Calculated^d HE (MJ kg^−1)
22	Nitrobenzene	NB	−437	1.48298	0.218	−8.7	3.109
23	o-Dinitrobenzene	o-DNB	−641	1.48063	0.207	−13.4	3.576
24	p-Dinitrobenzene	p-DNB	−641	1.48635	0.244	−19.4	3.344
25	3,5-Dinitrotoluene	35DNT	−681	1.48500	0.214	−19.3	3.393
26	1,3,5-Trimethyl-2,4,6-trinitrobenzene	TNMs	−963	1.48464	0.265	−77.0	2.276
27	1,3-Diamino-2,4,6,-trinitrobenzene	DATB	−957	1.45388	0.311	−21.1	2.337
28	1,3,5-Triamino-2,4,6-trinitrobenzene	TATB	−1012	1.43669	0.390	−20.0	1.301
29	1,3,5-Trihydroxy-2,4,6-trinitrobenzene	TNPg	−1071	1.45308	0.252	−20.9	3.294
30	2-amino-4,6-dinitrophenol (picramic acid)	PicAc	−772	1.47354	0.268	−16.3	2.751
31	Dinitrochlorobenzene	CDB	−1101	1.48101	0.225	−17.6	3.537
32	1-Chloro-2,4,6-trinitrobenzene	CTB	−1306	1.48454	0.203	−20.9	4.099
33	1,3-Dichloro-2,4,6-trinitrobenzene	DCTB	−1765	1.48489	0.169	−21.7	4.698
34	1,3,5-Trichloro-2,4,6-trinitrobenzene	TCTB	−2225	1.48645	0.143	−22.6	5.188
35	Tetranitronaphthalene	TeNN	−1204	1.48469	0.217	−19.5	3.783

^aCalculated with B3LYP/6-311+G(d,p); ^bnatural bond orbital analysis; ^ccalculated with CSGT-B3LYP/6-311+G(2d,p); ^dpredicted by (1).