Insights into fluorine substituent effect on the electronic, optical and spectroscopic properties of borazanaphthalene

In this work, fluorine substituent effect on the optical and spectroscopic properties of borazanaphthalene was investigated at M062X/6-311G(d,p) level of theory. Energetic stability of possible isomers with formation of N F and B F bonds were compared. Interacting quantum atoms (IQA) and aromatic fluctuation index (FLU) results were explored the trend of isomers stability. Polarizability and first hyperpolarizability values of borazanaphthalene were computed. Electronic and Raman spectra of borazanaphthalene were provided and fluorine substituent effect on these spectra illustrated. • Fluorine substituent effect on the optical and spectroscopic properties of borazanaphthalene was investigated at M062X/6-311G(d,p) level of theory. • Energetic stability of possible isomers with formation of N F and B F bonds were compared. Interacting quantum atoms (IQA) and aromatic fluctuation index (FLU) results were explored the trend of isomers stability. • Polarizability and first hyperpolarizability values of borazanaphthalene were computed. • Electronic and Raman spectra of borazanaphthalene were provided and fluorine substituent effect on these spectra illustrated.