Table 2.

TD-DFT calculation data for the series of compounds shown in figure 6.

Cmpd	dipole (D)	dihedral angle	first transition (nm)	${\mathrm{\lambda }}_{\max }^{\mathrm{abs}}$ (nm)
neutral forms
i	1.62	0.639	639	418
ii	3.13	23.0	650	459
iii	3.11	19.5	653	485
iv	3.14	0.074	677	493
v	4.32	0.001	679	510
vi	2.45	22.7	637	437
vii	3.68	24.1	644	476
viii	3.02	18.8	657	487
ix	2.59	37.0	647	405
x	3.59	0.553	682	519
xi	3.11	17.2	661	508
xii	2.00	23.1	656	448
xiii	3.15	0.050	686	540
xiv	1.39	17.8	685	557
protonated forms
iH+	1.39	0.024	527	483
iiH+	8.34	5.05	753	738
iiiH+	6.56	3.56	758	732
ivH+	6.13	0.040	683	668
vH+	4.24	0.017	688	668
viH+	8.48	0.004	676	657
viiH+	15.6	0.000	1009	999
viiiH+	16.7	0.016	966	949
ixH+	13.0	0.011	1048	1041
xH+	13.9	0.011	847	842
xiH+	26.1	0.012	1473	730
xiiH+	23.9	0.001	1563	736
xiiiH+	23.0	0.004	1273	688
xivH+	19.1	0.006	1354	709