Structural, spectral, DFT and Z-scan analysis of (E)-4-fluoro-N′(3,4,5-trimethoxybenzylidene)benzohydrazide for optoelectronics applications

Objective: To synthesis a new Schiff base material (E)-4-fluoro-N'-(3,4,5-trimethoxybenzylidene) benzohydrazide (FBBH) by a slow evaporation method for nonlinear optical activity. Methods: Single crystal X-ray diffraction (SCXRD), Fourier Transform Infrared (FTIR) spectroscopy, Nuclear magnetic resonance (NMR) spectroscopy, NBO analysis using DFT, third order nonlinear optical (NLO) properties by Z-scan study. Results: From NBO analysis, it is observed that the high energy similar to 197.82 kJ/mol transferred from donor N13 ->pi*O16-C19 explores the hyperconjugation of -CONH- active group. The value of first-order hyperpolarizability similar to 23.73 x 10(-30) esu was obtained for the FBBH compound which is 64 times greater than the reference molecule urea. The third order non-linear optical (NLO) properties of the FBBH molecule was evaluated from the Z-scan study. This study indicates that FBBH compound is one candididtae for optical limiters.