Fig. 2
From: Iminothioindoxyl as a molecular photoswitch with 100 nm band separation in the visible range
Computational studies on solvents on ITI photo-isomerization. a Angles θ1 (top) and θ2 (bottom). b Structures of the Z and E forms of ITI 1a in MeOH with the numbering of atoms in the central part of a molecule, molecular orbitals involved in the observed electronic transition (energies in Hartrees) and electron density difference (EDD) plots showing the decrease (blue) and increase (red) of the electron density upon excitation obtained at the SMD-TD-M06-2X/6-311++G(2df,2p)//SMD-M06-2X/6-31+G(d) level of theory
