Third-order nonlinear response of a novel organic acetohydrazide derivative: Experimental and theoretical approach

Abstract

A novel nonlinear optical (NLO) organic material of N'-[(E)-(5-bromofuran-2-yl)methylidene]-2-(6-chloropyridin-3-yl)acetohydrazide (BCA) was synthesized by reflux method. The synthesized material was characterized using various analytical techniques, including spectroscopic methods (NMR, FTIR, PXRD). The UV–Vis absorption spectrum of BCA was recorded in different solvents. A strong absorption peak was observed in the 280–350 nm range, indicating its potential for UV-based optoelectronic applications. BCA shows good NLO responses (αCT, βCT, γCTvalues) with different solvents. The dielectric measurements were performed using impedance spectroscopy with varying temperatures as a function of frequency. Thermal stability of the material was evaluated using thermogravimetric analysis, indicating high thermal stability up to 153.28°C. The FMO, MEP, and NBO analyses were implemented using density functional theory (DFT) calculations to investigate the BCA molecule's electronic structure and charge distribution. The topology studies were carried out using the QTAIM and NCI to understand the structure's chemical bonding and intermolecular interactions and the structure's chemical bonding and intermolecular interactions. NLO properties of the BCA material were investigated using the Z-scan technique with a continuous wave (CW) laser, revealing a strong third-order nonlinear susceptibility (χ(3)) value of 2.44 × 10−6 e.s.u. and potential optical limiting behavior (OL threshold = 3.437 × 103 Wcm−2). The TD-HF method performed the calculated molecular static and dynamic of NLO parameters with frequency. The computed γ value of 6.2 × 10−36 e.s.u. was found to be consistent with the experimental value. The results of this study recommend that the synthesized hydrazide derivative material has potential NLO applications.