Table 1.

B3LYP/6-311++G(d,p) optimized conformationally-relevant dihedral angles of the E-enol-imine and Z-enol-imine conformers of BHAP ^a.

		Dihedral Angles
Conformer	C–C=N–C	C–C–O–H α	C–C–N=C β	C–C–C=N ϒ	C–C–O–H δ
E-enol-imine
I	−177.2	0.3	37.8	0.7	−0.3
II	−177.3	178.6	36.9	0.6	−0.3
III	−177.4	0.5	43.5	4.4	179.3
IV	−177.4	179.1	43.2	4.3	179.1
V	−177.1	0.2	−144.5	0.6	−0.1
VI	−177.1	−179.1	−143.6	0.6	−0.3
VII	−177.0	0.2	−140.9	2.7	178.7
VIII	−177.2	−178.3	−139.2	2.5	179.4
IX	−175.6	1.6	42.0	−171.4	9.4
X	−176.2	178.9	40.6	−173.4	5.6
XI	−177.3	0.2	39.6	−178.5	178.7
XII	−177.3	179.2	39.6	−178.4	179.8
XIII	−175.9	−0.8	−141.9	−172.6	6.4
XIV	−176.0	−178.5	−140.4	−173.0	6.8
XV	−177.1	0.1	−144.1	−178.9	179.6
XVI	−177.2	−178.8	−142.3	−179.3	179.4
Z-enol-imine
I	7.2	0.6	−128.6	38.8	−23.5
II	6.7	−179.5	−126.9	39.1	−21.1
III	5.5	−1.4	−133.1	47.2	−175.0
IV	5.7	−176.3	−131.9	47.1	−176.5
V	6.1	−0.5	58.2	39.5	−21.9
VI	6.3	−179.4	58.6	38.9	−21.7
VII	5.1	0.9	52.7	47.3	−175.4
VIII	5.3	−178.2	53.2	46.5	−176.0
IX	7.8	0.8	−127.1	−148.7	8.2
X	7.3	−179.4	−124.7	−148.5	7.8
XI	8.1	0.5	−122.9	−154.6	−176.9
XII	7.6	−179.2	−120.7	−154.4	−176.6
XIII	7.2	−1.5	59.3	−148.4	6.6
XIV	7.3	−178.7	60.9	−148.7	9.3
XV	7.3	−0.2	65.2	−154.5	−176.0
XVI	7.4	−179.2	64.7	−153.8	−177.0

^a Angles in degrees; for definition of dihedral angles and structures of the conformers, see Figure 2 and Figure 3. Note that all conformers have a symmetry related structure.