Table 2.

Selected properties of critical structures for reactions between nitroacetylene (1) and TACs 2a–2c according to B3LYP/6-31G(d) calculations

Solvent	Reaction	Structure	Interatomic distances								∆l	GEDT/e
			X-Cα		X-Cβ		Y-Cα		Y-Cβ
			r/Ǻ	l	r/Ǻ	l	r/Ǻ	l	r/Ǻ	l
Toluene (ε = 2.38)	1 + 2a	LM A			3.103		4.246
		TS A			2.130	0.392	2.392	0.340			0.05	0.11
		3a			1.325		1.441
		LM B	3.328						5.598
		TS B	2.321	0.248					2.219	0.460	0.21	0.11
		4a	1.325						1.441
	1 + 2b	LM A			1.441		1.441
		TS A			2.117	0.433	2.241	0.361			0.07	0.05
		3b			1.351		1.367
		LM B	4.223						7.214
		TS B	2.279	0.317					2.131	0.421	0.10	0.08
		4b	1.354						1.350
		LM C			4.741
		TS C			1.728	0.699						0.26
		7b			1.329
		LM D	3.507
		TS D	1.549	0.880								0.21
		8b	1.383
	1 + 2c	LM A			4.106		3.872
		TS A			2.285	0.401	2.335	0.438			0.04	0.20
		3c			1.429		1.495
		TS B	2.513	0.237					2.220	0.513	0.28	0.21
		4c	1.426						1.493
		TS C			1.845	0.619						0.28
		7c			1.336
		TS D	1.623	0.798								0.36
		8c	1.350
Nitromethane (ε = 38.20)	1 + 2a	LM A			3.122		4.287
		TS A			2.106	0.410	2.409	0.326			0.08	0.13
		3a			1.324		1.439
		LM B	3.396						5.636
		TS B	2.320	0.268					2.204	0.459	0.19	0.12
		4a	1.339						1.431
	1 + 2b	LM A			5.770		4.195
		TS A			2.103	0.443	2.248	0.354			0.09	0.07
		3b			1.351		1.366
		LM B	3.306						5.770
		TS B	2.312	0.294					2.106	0.438	0.14	0.10
		4b	1.355						1.348
		LM C			4.675
		TS C			1.777	0.702						0.29
		7b			1.369							0.29
		LM D	3.615
		TS D	1.561	0.880								0.33
		8b	1.394									0.32
	1 + 2c	LM A			5.441		8.076
		TS A			2.219	0.446	2.388	0.401			0.04	0.21
		3c			1.428		1.494
		TS B	2.596	0.176					2.200	0.526	0.35	0.27
		4c	1.424						1.492
		TS C			1.915	0.585						0.30
		7c			1.353							0.25
		TS D	1.621	0.819								0.40
		8c	1.373									0.31