Using the Supermolecule Approach To Predict the Nonlinear Optics Potential of a Novel Asymmetric Azine

Organic molecules with electron acceptors or withdrawal substituents terminal at π-conjugated system are promising candidates to be explored as materials with high linear and nonlinear optical properties. On the basis of these features, a novel asymmetric azine ( 7E, 8E)-2-(3-methoxy-4-hydroxy-benzylidene)-1-(4-nitrobenzylidene)hydrazineC₁₅H₁₃N₃O₄ (NMZ) was synthesized. The molecular structure of NMZ was elucidated by X-ray crystallography and the supramolecular arrangement was analyzed from Hirshfeld surface methodology. An iterative electrostatic scheme using a super molecule approach, where neighboring molecules are represented by charge points, was employed to investigate optical dipole moment (μ), the linear polarization (α) and the first (β) and second (γ) hyperpolarizabilities. The NMZ crystallized in the centrosymetric space group P2₁/n and packs via combined O-H···O, C-H···O, and N···π interactions. The macroscopic property of third order χ⁽³⁾ found for the NMZ is 298.62 times greater than values reported for chalcone derivative (2 E)-1-(3-bromophenyl)-3-[4 (methylsulfanyl)phenyl]prop-2-en-1-one. The results for NMZ indicate a good nonlinear optical effect.