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The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). The maximum absorption wavelengths predicted for each functional were compared with the known experimental results. [ABSTRACT FROM AUTHOR]

Background: Theoretical analyses of the indigo dye molecule and its derivatives with Chlorine (Cl), Sulfur (S), Selenium (Se) and Bromine (Br) substituents, as well as an analysis of the Hemi-Indigo molecule, were performed using the Gaussian 03 software package. Results: Calculations were performed based on the framework of density functional theory (DFT) with the Becke 3- parameter-Lee-Yang-Parr (B3LYP) functional, where the 6-31 G(d,p) basis set was employed. The configuration interaction singles (CIS) method with the same basis set was employed for the analysis of excited states and for the acquisition of the emission spectra. Conclusions: The presented absorption and emission spectra were affected by the substitution position. When a hydrogen atom of the molecule was substituted by Cl or Br, practically no change in the absorbed and emitted energies relative to those of the indigo molecule were observed; however, when N was substituted by S or Se, the absorbed and emitted energies increased. [ABSTRACT FROM AUTHOR]

Abstract: Theoretical analyses of the indigo dye molecule and its derivatives with Chlorine (Cl), Sulfur (S), Selenium (Se) and Bromine (Br) substituents, were performed using the Gaussian 09 software package. Calculations were performed based on the framework of density functional theory (DFT) with the Becke 3-parameter-Lee–Yang–Parr (B3LYP) functional, where the 6-31G(d,p) basis set was employed. All this for study they properties for be used with metal oxides in dye-sensitized solar cells (DSSC). Each of the molecules was theoretically analyzed. According to this results all dyes can work for DSSC with TiO2, while no one can work with ZnO, and just Indigo can work with (ZnO)12. [Copyright &y& Elsevier]