C-PCM study of solvent influence on the ground and excited state structures of borazanaphthalene

In this research, the borazanaphthalene molecule is optimized at the ground state (S0), first singlet (S1), and triplet (T1) excited states using the M062X/6-311G(d,p) level of theory. The excited states were determined by the time-dependent DFT (TD-DFT) method. Excited energy values, polarity, and polarizability changes of the molecule were illustrated. Molecular orbital analysis of the molecule was explored at ground states (S 0 ), the lowest energy excited singlet state (S 1 ), and the lowest energy excited triplet state (T 1 ), three electronic states. The vibrational and electronic spectra of the molecule were compared at both the ground state and the excited states. The most intensity vibrational modes of active IR and Raman were illustrated. Computed λ max values of the strongest electronic transition of S 0 , S 1, and T 1 states of borazanaphthalene were reported. C-PCM study of the solvent effect was reported at S 0 , S 1, and T 1 states. The solvent effect was investigated on the energetic, electronic, and spectroscopic properties. Solvation energy and polarity of this complex were evaluated. Relationships of the solvation energy, polarity, and spectroscopic properties with modified-Buckingham function (F modified-Buckingham ) were provided. Good correlations were found between computed parameters and this function. • Borazanaphthalene molecule is optimized at S 0 , S 1 and T 1 states at M062X/6-311G(d,p) level. • Vibrational and electronic spectra of the molecule were compared at the ground state and excited states. • C-PCM study of the solvent effect was reported at S 0 , S 1 and T 1 states. • Relationships of the computed parameters with F modified-Buckingham function were provided.