Table 2.

B3LYP/6-311++G(d,p) calculated relative electronic energies (ΔE_el), zero-point corrected relative energies (ΔE₍₀₎), standard Gibbs energies at 298.15 K (ΔG°_298.15), and dipole moments (μ) for the enol-imine conformers of BHAP ^a.

Conformer	ΔEel	ΔE(0)	ΔG°298.15	μ	ΔEel	ΔE(0)	ΔG298.15
E-enol-imine
I	1.69	1.51	0.70	1.36
II	0.10	0.15	−0.51	3.35
III	56.77	54.10	51.30	2.78
IV	55.71	53.20	50.51	1.63
V	0.00	0.00	0.00	1.01
VI	0.84	0.67	0.67	3.53
VII	54.95	52.51	49.66	2.95
VIII	56.38	53.65	50.51	0.91
IX	47.18	44.45	41.31	2.43
X	45.47	42.88	38.97	3.33
XI	39.76	37.18	34.54	4.57
XII	38.89	36.58	34.25	3.20
XIII	44.90	42.38	39.57	1.83
XIV	46.28	43.51	40.72	3.88
XV	38.13	35.68	32.73	3.89
XVI	39.62	36.86	33.64	4.33
Z-enol-imine
I	62.99	61.92	61.52	0.80	0.25	0.29	0.46
II	63.25	61.94	61.44	2.72	0.51	0.31	0.37
III	73.30	71.33	70.23	2.93	10.56	9.70	9.16
IV	75.05	72.47	70.54	3.88	12.31	10.84	9.48
V	62.74	61.63	61.07	0.51	0.00	0.00	0.00
VI	63.12	61.73	60.93	2.80	0.38	0.10	−0.14
VII	74.60	72.25	70.38	2.96	11.86	10.62	9.31
VIII	75.01	72.47	70.53	3.97	12.27	10.84	9.46
IX	70.42	68.65	66.04	1.66	7.68	7.02	4.98
X	70.67	68.82	66.26	1.82	7.93	7.19	5.20
XI	66.67	64.98	62.18	4.31	3.93	3.35	1.11
XII	67.09	65.26	62.41	3.92	4.35	3.63	1.34
XIII	71.27	69.42	66.59	2.17	8.53	7.79	5.52
XIV	70.42	68.58	65.80	0.72	7.68	6.95	4.73
XV	67.35	65.73	62.82	4.88	4.61	4.10	1.76
XVI	66.87	65.14	62.33	2.89	4.13	3.51	1.26

^a Energies in kJ mol⁻¹; dipole moments in Debye. See Figure 2 and Figure 3 for the structures of the conformers. In the case of the conformers of Z-enol-imine, the first set of energy values are relative to the most stable form, E-enol-imine V, and the second set are relative to the most stable conformer of the Z-enol-imine isomer.