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

Table 2

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

Number	Chemical name	Code designation	Energy^a (hartrees)	Distance 𝑅C−NNitro (Å)	NBO^b charge –𝑄Nitro	Calculated^c  15NNitro (ppm)	Experimental HE (H2O liq.) (MJ kg^−1)	Calculated^d HE (MJ kg^−1)
14	1,3,5-Trinitrobenzene	TNB	−846	1.48024	0.219	−24.6	3.964	4.061
15	2,6-Dinitrotoluene	26DNT	−681	1.48266	0.240	−9.6	3.325	2.802
16	2,4,6-Trinitrotoluene	TNT	−885	1.48388	0.222	−18.9	3.766	3.665
17	2,4,6-Trinitroxylene	TNX	−925	1.48396	0.214	−12.4	3.533	3.400
18	2,4,6-Trinitroaniline	TNA	−901	1.47154	0.252	−21.3	3.589	3.318
19	2,4,6-Trinitro-1,3-dihydroxybenzene	TNR	−996	1.46312	0.243	−20.0	2.952	3.387
20	1,3,5-Trinitronaphtalene	135TNN	−999	1.48418	0.234	−15.3	3.521	3.248
21	Hexanitrostilbene	HNS	−1768	1.48668	0.205	−20.9	4.088	4.065
							RMSEP	0.284

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