Photochromic properties of the molecule Azure A chloride in polyvinyl alcohol matrix

Abstract

In the present work, isomerization, photophysical properties and heat conductivity of the substance Azure A chloride (AZAC): 3-amino-7-(dimethlamino)phenothiazin-5-ium chloride under the action of UV radiation in the presence of polyvinyl alcohol (PVA) matrix was studied using the Hartree-Fock (HF) and Density Functional Theory (DFT) methods. The electronic absorption spectra of AZAC in dimethylformamide (DMF) solution and in aqueous medium before and after UV radiation were calculated. The nature of absorption bands of AZAC and its tautomeric prototropic form with the transfer of the electron (AZAC1) in the visible and near UV spectral regions was interpreted. The solvent effect on the absorption spectrum of the AZAC has established. The comparison of measured FTIR, UV–Visible data allowed assignments of major special features of title molecules. The frontier molecular orbital HOMO-LUMO have been also presented that shows the charge transfer interactions taking place within these molecules. The excitation energies for both molecules AZAC and AZAC1 have also been calculated. The experimental as well as theoretical investigations of azure molecule have a close agreement and it gives other important clues about the properties of the system. Anisotropy of thermal conductivity in PVA-films containing AZAC and AZAC1 were also measured.