Growth and characterization of 2-bromo-5-methoxybenzohydrazide derivative—a nonlinear optical single crystal

A nonlinear optically active single crystal of 2-bromo-5-methoxybenzohydrazide derivative has been synthesized using standard method. Using solution growth technique the compound obtained was successfully grown as single crystals. FT-IR spectrum determines the different functional groups of the newly synthesized molecule. The single crystal x-ray diffraction analysis confirms the molecular structure and characterizes the crystal as non centrosymmetric as it crystallized in an orthorhombic crystal system having P2₁2₁2₁ space group and also calculates the lattice parameters. The optical study reveals the maximum absorption at 289 nm wavelength and wide transparency of the crystal was observed near visible region. Green light emitting property of the crystal was determined by photoluminescence study. Thermo gravimetric (TG) and Differential thermal (DT) analysis discloses the thermal strength of the material. 0.41 SHG efficiency of title molecule was estimated by powder SHG test. Molecular Hirshfeld surface analysis of the crystal structure reveals the intermolecular interaction exhibited by various inter contacts and the corresponding 2-dimensional finger print analysis further estimates the individual contribution from each atom. Density functional theory (DFT) analysis calculates the energy gap of the molecule using HOMO-LUMO values. Various global chemical reactivity descriptor (GCRD) parameters have been calculated. Using molecular electrostatic potential (MEP) map the suitable sites for electrophilic and nucleophilic reactive sites were predicted. The NLO properties such as first order molecular hyperpolarizabilities (β), polarizability (α), molecular dipole moment (μ) and anisotropy polarizability (Δα) was theoretically estimated using DFT. (paper)