Table 2.

Selected physical properties for critical structures of DA reaction between methyl (Z)-2-nitro-3-(4-nitrophenyl)-2-propenoate and cyclopentadiene in the gas phase and toluene solution according to B3LYP/6-31G(d) calculations

Solvent	Structure	C4–C5		C6–C1		C2–O7		Δl	μ/D	t/e	Imaginary frequency/cm−1
		r/Å	l a	r/Å	l	r/Å	l
Gas phase	1								6.31
	2								0.44
	LM A	5.692		5.403		3.741			6.39	0.00
	TS-1 A	3.162		1.993	0.719	2.543	0.259	0.460	8.06	0.33	−336.22
	5	3.672		1.555		1.460			6.83	0.37
	TS-2 A	2.587	0.356	1.620		2.456			8.47	0.38	−180.44
	3	1.574		1.585					7.58	0.12
	LM B	3.882		3.825					5.89	0.00
	TS B	2.728	0.266	1.943	0.761			0.495	9.23	0.29	−339.15
	4	1.574		1.569					7.18	0.11
	LM C	5.692		5.403		3.741			6.39	0.00
	TS C	3.162		1.993	0.719	2.543	0.259	0.460	8.06	0.33	−336.22
	5	3.672		1.555		1.460			6.83	0.37
	LM D			3.994		3.767			6.45	0.02
	TS D			1.943	0.757	2.499	0.282	0.475	8.59	0.35	−349.57
	6			1.563		1.455			6.75	0.20
Toluene	1								7.18
	2								0.47
	LM A	3.968		4.097		3.968			7.55	0.01
	TS-1 A	3.197		2.040	0.689	2.602	0.227	0.462	9.45	0.37	−329.20
	5	3.673		1.556		1.468			7.87	0.40
	TS-2 A	2.552	0.380	1.620		2.545			10.01	0.43	−164.60
	3	1.575		1.585					8.52	0.15
	LM B	3.892		3.823					6.63	0.00
	TS B	2.954	0.118	1.949	0.761			0.644	11.33	0.37	−306.53
	4	1.569		1.573					8.21	0.15
	LM C	3.968		4.097		3.968			7.55	0.01
	TS C	3.197		2.040	0.689	2.602	0.227	0.462	9.45	0.37	−329.20
	5	3.673		1.556		1.468			7.87	0.40
	LM D			4.650		3.846			7.35	0.01
	TS D			1.956	0.750	2.653	0.196	0.553	10.56	0.41	−328.74
	6			1.564		1.471			9.28	0.43

^a where is the distance between the reaction centres X and Y at the transition structure and is the same distance at the corresponding product