Fig. 3
From: Iminothioindoxyl as a molecular photoswitch with 100 nm band separation in the visible range
NMR and IR spectroscopy. a NMR spectra of ITI 1a in CD3OD at −60 oC for the thermally adapted, irradiated and again thermally adapted sample b: E-Z isomerization of ITI 1a at −60 oC in CD3OD, recorded without (thermal) and with λ = 595 nm irradiation (Supplementary Fig. 77, Supplementary Note 12) c E–Z FTIR difference spectrum recorded upon irradiation at 405 nm in KBr at 184 K for ITI 1a. Comparison of experimental and theoretical IR difference spectra of 1a. Experimental FTIR difference spectrum of the compound 1a was obtained from the spectra in the dark and under 405 nm light measured at 184 K in a KBr pellet (Supplementary Figs. 84–86). Simulated difference spectrum was obtained from scaled harmonic GS IR spectra (scaling factor f = 0.98) of the E- and Z-isomers of 1a in acetonitrile calculated with at the SMD-B3LYP/6-31 + + G(d,p) level. The experimental FTIR spectra are also reported in Supplementary Fig. 84 for better visualization. Further IR characterization can be found in Supplementary Notes 7,8, Supplementary Figs. 33–37 and Supplementary Table 11
