Hirshfeld surface analysis, enrichment ratio, energy frameworks and third-order nonlinear optical studies of a hydrazone derivative for optical limiting applications

Abstract

Organic materials with good third-order nonlinear optical (NLO) properties are used in optoelectronics for protecting human eyes and sensors from high intensity laser light. In this regard, herein we report the synthesis, structural analysis, and third-order NLO properties of an organic molecule N'-[(E)-(4-fluorophenyl)methylidene]biphenyl-4-carbohydrazide (FMBC) containing hydrazone moiety. The formation of the synthesized molecule is confirmed by identifying the functional groups through FTIR spectral analysis. The material possesses good thermal stability before the melting point of 242.5∘C and transparent in the entire visible region of the EM spectrum. The photoluminescence study revealed the blue light-emitting property of FMBC. The crystal structure is stabilized by N-H···O, C-H···O, and C-H···F hydrogen bond interactions. The interconnects in the crystal packing were envisioned quantitatively using Hirshfeld surfaces (HS) by 2D fingerprint plots. The main contribution to the HS comes mainly from C-H, H-H, and O-H interconnects which cover about 80 % of the total HS surface. The enrichment ratios show that the favorable contacts accountable for the crystal packing are C···H, N···H, O···H, and F···H. The breakdown of the interaction energies obtained for various molecular pairs shows the nature and strength of the interactions. The calculation of 3D energy frameworks suggests that contacts formed in the structure are largely due to the dispersion force followed by the electrostatic potential. Third-order NLO coefficients were extracted under the continuous wave (CW) regime using z -scan technique. The material is an excellent optical limiter with a threshold value of 3.42 kJ/cm2. [Display omitted]