Solvent Effect on Electronic Transitions in 1, 6 Disubstituted Pyrene as Studied Using TD-DFT Methods

Abstract

In this theoretical investigation on polycyclic aromatic hydrocarbons (PAHs) and more particularly on derivatives of 1,6-divinylpyrene (1,6-DVP), substituted in their ends by donor N2(CH3) and attractor NO2 groups, we focus on the solvent effect on electronic properties and on transition states using the hybrid long-range corrected functional CAM-B3LYP combined with the Aug-cc-pvDZ basis set. The most useful parameter is the solvation Gibbs energy (ΔGsolv). It was calculated for different polar and non-polar solvents using the SMD method which includes the IEF-PCM solvation model. As a result, we demonstrated that transition states of 1,6-DVP derivatives are strongly affected by the nature of the solvent. Furthermore, we found out that NBO analyses evolve linearly with ∆Gsolv for all the considered solvents.