Combined solvatochromism and quantum mechanical computations in study regarding the solute-solvent interactions in solutions of some azo-derivatives

Abstract

Quantum mechanical analysis using Spartan'14 was combined with solvatochromic study of binary and ternary solutions of some azo-derivatives. Correlation between the electro-optical molecular parameters established by computation and the wavenumbers in the maximum of the visible electronic absorption band of the studied azo-derivatives were established. The excited state dipole moment and the angle between the dipole moments in the electronic states participating in the absorption process were estimated based on the theory of the solvent influence on the electronic spectra. The variational method was used for estimating the molecular parameters in the excited state of the studied molecules.

Keywords:

• azo-derivatives
• excited state dipole moments
• quantum mechanical computations
• solvatochromism