Facile Synthesis and DFT Analysis of Novel Thiazole-Based Hydrazones: An Experimental and Theoretical Perspective.

ABSTRACT: Hydrazone compounds with remarkable nonlinear optical (NLO) properties were found with vast applications due to their cost-effective synthesis and greater stability. Therefore, we synthesized hydrazone scaffolds (TCAH1-TCAH8) by condensation reaction, and their structural confirmation was accomplished with spectroscopic methods (¹H-, ¹³C-NMR, and HRMS). Quantum chemical calculations were also performed at B3PW91/6-311G(d,p) functional of DFT to explore electronic, structural, and chemical properties. To understand the NLO responses of afore-said chromophores, various kinds of analyses such as natural bonding orbitals (NBOs), frontier molecular orbitals (FMOs), UV-vis analysis, and density of states (DOS) were performed. Findings showed that the HOMO-LUMO energy

SUBMITTER: Haroon M 

PROVIDER: S-EPMC10398866 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature