Computational analysis and experimental validation of a quinoline derivative for optoelectronic and pharmacological applications

Abstract

This study presents a comprehensive analysis of a novel quinoline derivative, exploring its potential in optoelectronic and pharmacological applications through Density Functional Theory (DFT) simulations and experimental validations. The research meticulously investigates the electronic structure, identifying crucial properties such as the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energy gaps, which suggest promising optoelectronic applications. Additionally, the study delves into the compound's pharmacological potential, evidenced by significant binding energy predictions, indicating a strong affinity towards biological targets. The derivative's molecular stability and electrophilicity, quantified through various DFT methods, alongside a detailed vibrational spectroscopy analysis using Fourier Transform Infrared (FT-IR) spectroscopy, further underscore its versatility and application potential. The findings not only highlight the quinoline derivative's multifaceted utility but also emphasize the critical role of methodological precision in theoretical and experimental studies of molecular properties. This work significantly contributes to the field by demonstrating the derivative's dual functionality, which could be harnessed for advancing optoelectronic devices and pharmaceuticals, thereby opening new avenues for future research and development.