Exploring the role of H-migration in the aromaticity, spectroscopic, photovoltaic and optical properties of planar heterocyclic compounds: a DFT study
Muhammad Ibrahim, Farah Tayyaba Khan, Hong‐Liang Xu, Muhammad Arif Ali
Abstract
, indicating optimal donor-acceptor interactions. TD-DFT analysis reveals that the absorption wavelength exhibits a far-UV red shift upon H-migration in IB5. Similarly, π-π stacking interactions in IB5 facilitate efficient charge transfer pathways, significantly enhancing its hyperpolarizability and establishing it as the most promising compound for optoelectronic applications. Furthermore, charge carrier capacity was analyzed through light-harvesting efficiency (LHE) and radiative lifetime studies. This work provides insights into the development of efficient materials with enhanced aromaticity and charge transport efficiency, which could be beneficial for optical, photovoltaic, and data storage applications.