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Gaq3, functionalized Gaq3 derivatives and their dimers were designed theoretically. • DFT parameters regarding OLED properties of the molecules were calculated. • OLED behaviors of the compounds were estimated. A R T I C L E I N F O Keywords: Gaq3 Reorganization energy Charge transfer rate Electron transfer material Hole transfer material DFT OLED...
Chemical hardness is an important feature of substances. Lewis acids and bases have been classified to considering the chemical hardness concept and HSAB (Hard and Soft Acid-base) Principle has been demonstrated by Pearson. HSAB principle is an extremely useful qualitative theory that enables predictions of what adducts will form in a complex mixtu...