. 2017 May 17;13:925–937. doi: 10.3762/bjoc.13.94

Table 5.

Calculated parameters (ωB97X-D/aug-cc-pVTZ) for conformers of 3 and 4 in isolated phase and in solution (IEF−PCM). Relative Gibbs free energies (ΔG) and electronic energies with ZPE corrections (ΔE) are given in kcal mol⁻¹, populations (P) in %, and dihedral angles in degrees.

conformer	isolated		CHCl₃		CH₂Cl₂		CH₃CN		DMSO		dihedral angles

	ΔE	P	ΔE	P	ΔE	P	ΔE	P	ΔE	P	H_a−C−C−H_b1	H_a−C−C−H_b2

3-**trans-Ia**	0.00	45.6	0.00	54.9	0.00	45.7	0.00	36.4	0.00	34.8	62.03	−53.73
3-**trans-IIc**	1.44	4.0	0.60	19.9	0.51	19.4	0.16	27.6	0.13	27.8	174.83	−69.51
3-**trans-IIIc**	–	–	1.11	8.4	0.84	11.0	0.68	11.6	0.66	11.3	175.55	−67.86
3-**trans-IVc**	–	–	1.24	6.7	0.99	8.5	0.73	10.5	0.60	12.7	177.18	−66.41
3-**trans-Vb**	1.07	7.4	1.00	10.1	1.00	8.6	1.00	6.8	1.00	6.5	69.28	184.60
3-**cis-VIa**	–	–	–	–	1.13	6.8	0.98	7.1	0.96	6.9	62.43	−53.08
3-**trans-VIIc**	0.41	22.9	–	–	–	–	–	–	–	–	179.17	−64.16
3-**trans-VIIIc**	0.49	20.1	–	–	–	–	–	–	–	–	-177.35	−60.85

	ΔG	P	ΔG	P	ΔG	P	ΔG	P	ΔG	P	H_a−C−C−H_b1	H_a−C−C−H_b2

4-trans-Ia	0.00	97.2	0.00	87.0	0.00	82.0	0.00	69.7	0.00	67.7	62.60	−55.56
4-**trans-IIb**	2.17	2.5	1.21	11.2	0.98	15.7	0.57	26.8	0.51	28.7	−56.64	−175.04
4-trans-IIIb	3.79	0.2	2.68	0.9	2.68	0.9	2.47	1.1	2.47	1.1	−62.18	178.85
4-trans-IVc	3.87	0.1	2.72	0.9	2.42	1.4	1.98	2.4	1.93	2.5	−164.09	77.48