Spectral behavior and computational studies of fuchsin in various solvents

• Published in: Journal of molecular liquids Vol. 238; pp. 193 - 197
• Main Authors: Graham, J.P., Rauf, M.A., Hisaindee, S., Alzamly, A.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.07.2017
• Subjects: DFT; Fuchsin; Multivariate analysis; Spectroscopy; UV/Vis; Spectroscopy; DFT; Fuchsin; UV/Vis; Multivariate analysis
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2017.04.133

Absorption spectra of fuchsin were measured in various solvents. Two solvent-dependent absorption maxima were observed between 511 and 538nm and 552–567nm. Time-dependent density functional theoretical calculations assigned the transitions between the 510–540nm and 540–557nm to π-π* transitions between the HOMO-1 to LUMO and HOMO to LUMO respectively. The absorption data were analyzed using the Kamlet-Aboud-Taft, Catalan and Katritzky models of solvatochromic behavior. The Catalan model was found to provide the best correlation with the experimental absorption maxima, followed by the Katritzky model. Both the Catalan and Katritzky models suggest that polarizability of the solvent is the primary factor affecting the transition energy. Solvatochromic behavior of fuchsin is studied using multivariate models of Kamlet-Aboud-Taft, Catalan and Katritzky. TDDFT calculations are used to assign electronic transitions and calculate ground and excited state dipole moments. [Display omitted] •Absorption spectra of fuchsin undergo solvatochromic shifts in different solvents.•Solvent polarizability was the main factor affecting the transition energy.•Absorption data best fit to the Catalan and Katritzky equations.•TDDFT calculations confirmed the two low energy transitions as π→π* in nature.