Table 1.

Kinetic and thermodynamic parameters for thermal decomposition of nitroalkyl benzoates 1a–f according to B3LYP/6-31G(d) calculations (T = 298 K; ΔH, ΔG in kcal mol⁻¹; ΔS in cal mol⁻¹ K⁻¹)

Ester	Solvent (ε)	Transition	ΔH	ΔG	ΔS
1a	Gas phase	1a → TS	34.2	35.0	−2.7
	(1.0000)	1a → 2a + 3a	12.4	0.2	40.9
	Toluene	1a → TS	33.3	34.4	−3.6
	(2.3741)	1a → 2a + 3a	10.9	−1.0	40.1
	Water	1a → TS	32.3	33.5	−4.2
	(78.3553)	1a → 2a + 3a	9.5	−2.3	39.6
1b	Gas phase	1b → TS	40.6	41.5	−3.1
	(1.0000)	1b → 2a + 3b	14.6	2.7	39.9
	Toluene	1b → TS	39.8	40.7	−3.1
	(2.3741)	1b → 2a + 3b	13.5	1.6	40.0
	Water	1b → TS	38.3	39.0	−2.3
	(78.3553)	1b → 2a + 3b	12.3	0.4	39.8
1c	Gas phase	1c → TS	33.3	34.5	−4.0
	(1.0000)	1c → 2c + 3a	12.2	1.6	35.5
1d	Gas phase	1d → TS	39.5	40.9	−4.7
	(1.0000)	1d → 2c + 3b	14.4	4.1	34.3
1e	Gas phase	1e → TS	34.9	35.4	−1.7
	(1.0000)	1e → 2e + 3a	12.3	0.0	41.4
1f	Gas phase	1f → TS	41.5	42.5	−3.6
	(1.0000)	1f → 2e + 3b	14.3	2.8	38.7