Tuning the Electronic and Nonlinear Optical Properties of (4-Methylphenyl) (4-methylpiperidin-1-yl) Methanone and Its Substituted Analogues

A lot of molecules have been reported for certain applications. However, the need to continuously search novel materials with more promise is very important because competitive technological innovations. One ways achieve this use valid theoretical methods that can effectively and accurately predict properties existing molecular entities using these hypothetical molecules. The compound (4-methylphenyl) (4-methylpiperidin-1-yl) methanone (MPMPM) has its nonlinear optical potentials; however, investigating their reactivity indices would lead understanding mechanism behind suitability as devices. backbone MPMPM was altered by introducing some substituents could alter properties. derivatives were, therefore, optimized density functional theory time-dependent pure hybrid correlations a polar basis set, 6-31G(d). energy band gaps substituted were lower than while dipole moments hyperpolarizabilities higher, indicating they serve better alternatives