Supplementary Material

See the supplementary material for (1) geometric parameters of 4,5-dicyanoimidazole derivatives in gas phase and in protic and aprotic solvents; (2) partial charges of group of atoms; (3) first hyperpolarizability in dichloromethane for two standard wavelengths 1064 and 1907nm; (4) radial distribution functions between nitrogens of the molecules and the formamide nitrogen, between nitrogens of molecules and the oxygen of methanol and between nitrogens of molecules and the oxygen of water.