G. OANCA, ANTONINA GRITCO TODIRASCU, DORINA CREANGA^#, DANA DOROHOI

Faculty of Physics, “Alexandru Ioan Cuza” University, 11 Carol I Blvd., Iași, 700506, Romania

The wide class of quinoline derivates was much studied due to the various properties that recommend them for applications in chemistry and biomedicine. The present study was focused on such a quinoline derivated molecule that was investigated by computational and spectral methods. Nitrophenyl substituted benzo[f]pyrrolo[1,2-a]quinoline (NPBQ) was studied by a quantum chemical approach using structural and energetic parameters, while experimental spectral data were used to describe its solvatochromic behavior in various solvents. The correlation between the wavenumber in the electronic absorption band recorded in visible range for diluted solutions and the solvent macroscopic parameters – refractive index and relative electric permittivity – was showed based on a solvatochromic theoretical approach. Double linear regression has fitted the experimental data which indicates that both main types of solute-solvent interactions occur in the studied solutions in accordance with the theoretical background. Some specific intermolecular interactions should be also considered to adjust the results of solvatochromic theory application.

Corresponding author’s e-mail: dorina.creanga@gmail.com

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