Contemplation on Alizarin Blue - A DFT Treatment

Abstract

Primarily Alizarin blue is an important acid-base indicator, exhibiting color change at different pH values in the acid and also base ranges. It is also used as microbiological staining agent. It is in theory capable of forming various tautomers and zwitterions. In the present study, within restrictions of density functional theory at the level of B3LYP/6-31G(d), some tautomeric and zwitterionic forms of it have been investigated. Some physicochemical, structural properties as well as stabilities, energies, IR and UV-VIS spectra are considered.