Abstract
Abstract The density functional theory (DFT) guided investigation of effects of prototropic tautomerism on various optoelectronic features of 1,3,5-Triazine derivatives has been conducted in the current work. The molecules are divided into three series namely, NH series, OH series and SH series. The molecules in NH, OH and SH series consider amine-imine, iminol-amide and thioiminol-thioamide tautomerisms respectively in 6-phenyl-1,3,5-triazine-2,4-diamine, 4-amino-2-hydroxy-6-phenyl-1,3,5-triazine and 4-amino-2-mercapto-6-phenyl-1,3,5-triazine respectively. The computations at B3LYP/6-311 + G (d, p) level of theory elucidate the effect of prototropic tautomerism on geometry. Electron delocalizations (by natural bond orbital analysis), electronic excitations and non-linear optical properties (first hyperpolarizability) of tautomers are examined at M06-2X/6-311 + G (d, p)//B3LYP/6-311 + G (d, p) method. The stability of tautomers in various solvents of different polarities is probed. The variation of optical band gap upon tautomerism is also examined.
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