Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

Here, we report the findings from a study on charge transport and nonlinear optical (NLO) properties of N-(4-methoxybenzylidene) isonicotinohydrazone (INH) some its derivatives named INH1-INH15. The density functional theory (DFT) approach was used for ground state computations at B3LYP-D/6-311G (d,p) level theory, while time-dependent (TD-DFT) carried out CAM-B3LYP/6-311G level. results show that energy gaps all studied compounds range 3.933 to 4.645 eV. INH3 INH4 have lowest electron hole reorganization energies (i.e., 0.409 0.634 eV, respectively) can thus be classified as moderate hole-carrying materials organic light-emitting diode (OLED) applications. TD-DFT demonstrate an extension conjugation (in INH2 INH3) increases oscillator strength, improving NLO response. According data, higher static isotropic polarizabilities (38.509 37.986 × 10−24 esu, second hyperpolarizabilities (54.440 57.598 10−36 respectively), INH13 first hyperpolarizability values (11.944 10.939 10−30 respectively). reveal INH with different groups are viable alternatives OLED