From Molecules to Devices: Insights into Electronic and Optical Properties of Pyridine-Derived Compounds Using Density Functional Theory Calculations
Ayyaz Mahmood,
Tayyaba Akram,
Shenggui Chen
et al.
Abstract:In this study, we delve into the electronic structure, spectroscopic, and optical properties of five benzo derivatives of pyridine, namely, 5-(4-chlorophenyl)-2fluoropyridine (1), 2-fluoro-5-(4-fluorophenyl)pyridine (2), 4-(2-fluoropyridin-5-yl)phenol (3), 5-(2,3-dichlorophenyl)-2-fluoropyridine (4), and 5-(5-bromo-2-methoxyphenyl)-2-fluoropyridine (5). Utilizing quantum chemical density functional theory calculations at the B3LYP and Perdew−Burke−Ernzerhof levels of theory combined with the 6-311G(d,p) and 6-… Show more
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