Table 2.

Theoretical energy separation (in nm) and oscillator strength (f, in au) of the characteristic electronic excitations in ortho-substituted arylazopyrazoles 4pzH-X and 4pzMe-X.^a

	n–π* (E–Z)	π–π* (E–Z)	n–π* f (Z)	n–π* f (E)
4pzH	38	58	0.0020	0.0000
4pzH-F1	33	64	0.0129	0.0000
4pzH-F2	44	58	0.0157	0.0000
4pzH-Cl1	51	62	0.0024	0.0074
4pzH-Cl2	46	43	0.0018	0.0129
4pzH-OMe1	35	81	0.0110	0.0000
4pzH-OMe2	46	66	0.0069	0.0204
4pzH-Pyr1	−26	118	0.0309	0.0290
4pzH-Pyr2	−10	81	0.0038	0.0575
4pzMe	−15	30	0.0404	0.0000
4pzMe-F1	4	34	0.0420	0.0008
4pzMe-F2	26	33	0.0426	0.0025
4pzMe-Cl1	5	35	0.0371	0.0085
4pzMe-Cl2	5	23	0.0314	0.0147
4pzMe-OMe1	12	53	0.0404	0.0000
4pzMe-OMe2	29	47	0.0371	0.0124
4pzMe-Pyr1	−34	94	0.0557	0.0728
4pzMe-Pyr2	−36	59	0.0407	0.0865

^aExcitation energies and intensities are averaged over the different conformers (see Tables S1 and S2 in Supporting Information File 1).