Synthesis, spectral characterisation, third-order nonlinear optical properties and quantum chemical studies on (E)-4-bromo-N'-(2,4-dimethoxybenzylidene)benzohydrazide crystal for optoelectronics applications

Single crystals of (E)-4-bromo-N'-(2,4-dimethoxybenzylidene)benzohydrazide (DMBB) have been grown by slow evaporation technique. The molecular structure of the grown crystal was confirmed by Single-crystal X-ray diffraction (SC-XRD) studies. The active functional groups present in the synthesised compound were identified by Fourier transform infrared (FTIR) spectroscopy. C-13 and H-1-NMR chemical shift values are in good agreement with the theoretical results. The UV-Vis spectrum is used to examine the optical characteristics of the grown crystal. The HOMO and LUMO energies are predicted as - 5.8981 and - 1.7469 eV. The energy gap between HOMO and LUMO is 4.1511 eV. The natural bond orbital (NBO) analysis results state that the highest energy transfer occurs between the donor pi(C14-C21) and acceptor pi*(C15-C16). The first-order hyperpolarizability value of the synthesised compound is six times greater than that of urea. The Z-scan approach was used to investigate the nonlinear optical (NLO) behaviour and optical limiting characteristics.

Automated summary

Single crystals of (E)-4-bromo-N'-(2,4-dimethoxybenzylidene)benzohydrazide (DMBB) have been successfully grown using the slow evaporation technique. The molecular structure and optical properties of the crystal were investigated using various analytical techniques.