Table 3.

Electronic and geometrical characteristics of key structures of thermal decomposition of nitroalkyl benzoates 1a–f according to B3LYP/6-31G(d) calculations

Dielectric constants of reaction environment ε	Reaction	Structure	Interatomic distances [Ǻ]						GEDT [e]	Dipole moment μ [D]
			H1-C2	C2-C3	C3-O4	O4-C5	C5-O6	O6-H1
1.0000	1a → 2a + 3a	1a	1.091	1.528	1.450	1.359	1.217	2.398	0.14	3.18
		TS	1.503	1.430	1.810	1.272	1.290	1.128		6.72
		2a + 3a		1.333		1.215	1.359	0.975
1.0000	1b → 2a + 3b	1b	1.091	1.525	1.434	1.363	1.216	2.547	0.18	2.39
		TS	1.543	1.431	1.750	1.273	1.291	1.107		6.92
		2a + 3b		1.332		1.215	1.359	0.975
1.0000	1c → 2c + 3a	1c	1.086	1.529	1.445	1.366	1.220	2.381	0.19	4.85
		TS	1.561	1.434	1.764	1.278	1.297	1.094		10.38
		2c + 3a		1.333		1.218	1.364	0.975
1.0000	1d → 2c + 3b	1d	1.089	1.525	1.430	1.371	1.219	2.690	0.22	4.37
		TS	1.601	1.435	1.714	1.279	1.298	1.076		10.04
		2c + 3b		1.332		1.218	1.364	0.975
1.0000	1e → 2e + 3a	1e	1.091	1.527	1.454	1.353	1.215	2.493	0.08	5.76
		TS	1.452	1.426	1.865	1.269	1.286	1.164		5.57
		2e + 3a		1.333		1.213	1.355	0.975
1.0000	1f → 2e + 3b	1f	1.090	1.524	1.438	1.357	1.214	2.730	0.13	5.36
		TS	1.494	1.426	1.793	1.270	1.286	1.137		4.93
		2e + 3b		1.332		1.213	1.355	0.975
2.3741	1a → 2a + 3a	1a	1.086	1.528	1.451	1.357	1.218	2.409	0.18	3.52
		TS	1.551	1.436	1.771	1.273	1.293	1.100		8.34
		2a + 3a		1.334		1.217	1.356	0.975
2.3741	1b → 2a + 3b	1b	1.089	1.525	1.436	1.360	1.217	2.729	0.22	2.56
		TS	1.602	1.437	1.714	1.273	1.294	1.077		8.67
		2a + 3b		1.332		1.217	1.356	0.975
78.3553	1a → 2a + 3a	1a	1.086	1.529	1.454	1.354	1.220	2.427	0.23	3.93
		TS	1.625	1.443	1.726	1.273	1.297	1.066		10.43
		2a + 3a		1.336		1.219	1.353	0.976
78.3553	1b → 2a + 3b	1b	1.089	1.525	1.438	1.358	1.219	2.740	0.27	2.81
		TS	1.690	1.443	1.679	1.273	1.299	1.044		11.00
		2a + 3b		1.333		1.219	1.353	0.976