Experimental and Quantum Chemical Studies of Hydrazone‐based Organic Chromophores: Synthesis, Spectroscopic and Nonlinear Optical Properties

Abstract

AbstractDifferent strategies are utilized to design and synthesize remarkable non‐linear optical (NLO) materials. Herein, we have synthesized hydrazinylthiazole‐4‐carbohydrazides based eight derivatives (HZ1–HZ8) by condensation reaction of thiazole‐4‐carboxylates with hydrazine monohydrate. The structural interpretation of carbohydrazides was carried out with spectroscopic techniques i. e. FT‐IR, 1H‐NMR, 13C‐NMR and HRMS. For the exploration of varied terminal moieties impact, NLO properties of entitled compounds (HZ1–HZ8) were investigated via employing density functional theory (DFT) computations at B3LYP level along with 6‐31G(d,p) basis set. Aforementioned functional was utilized to acquire optimized geometries at true minima, non‐linear optical (NLO), UV‐Visible (UV‐Vis), frontier molecular orbital (FMO) and natural bond orbital (NBO) analyses. Moreover, dipole moment (μ), average linear polarizability <a> and first order hyperpolarizability (βtot.) were computed for all the synthesized chromophores (HZ1–HZ8). However, HZ5 displayed the maximum value of βtot (2710.8 a.u.) as compared to all the other investigated compounds. From the discussion, it can be concluded that, this study of hydrazone‐based derivatives believed to be a significant contribution for achieving proficient NLO materials. In a nutshell, HZ5 might be contemplated as a highly efficient material for advanced NLO applications owing to its maximum nonlinear optical response.