DMol 3 /COSMO-RS prediction of aqueous solubility and reactivity of selected Azo dyes: Effect of global orbital cut-off and COSMO segment variation

Aqueous solubility and reactivity of four azo dyes were investigated by DMol3/COSMO-RS calculation to examine the effects of global orbital cut-off and COSMO segment variation on the accuracies of theoretical solubility and reactivity. The studied dyes are (E)-2,2′-((4-((2-chloro-4-nitrophenyl)diazenyl)-3-methylphenyl)azanediyl)diethanol [D1], (E)-2,2′-((4-((2,4-dinitrophenyl)diazenyl)-3-methylphenyl)azanediyl)diethanol [D2],...