Abstract

This research article delves into the profound ramifications of halogenation on anthracene within the captivating domain of polycyclic aromatic hydrocarbons (PAHs). By employing Density Functional Theory (DFT) calculations, the study comprehensively explores the intricate interplay between halogen atoms and the molecular framework of anthracene. The entwining of halogens such as fluorine, chlorine, and bromine with aromatic rings orchestrates a symphony of changes, reshaping electronic structures, reactivity, and optical behaviors. This investigation traverses diverse analytical landscapes, encompassing molecular orbitals and Density of States analysis, UV-visibility spectra, infrared spectroscopy, nuclear magnetic resonance (NMR), and natural bond orbital (NBO) analysis, unveiling the intricate tapestry of molecular modifications. The electronic transitions, vibrational signatures, and NMR shifts of halogenated derivatives illuminate thedynamic effects of halogenation. Moreover, the study contemplates their potential across medicinal, environmental, and optoelectronic landscapes. Ultimately, this exploration presents a comprehensive narrative that harmonizes theoretical insights with practical applications