functionals such as CAM-B3LYP, WB97XD, M11 the position of absorption peaks is
poorly estimated, while use of PBE1PBE and M06 provides more consistent results for
the molecules studied (Fig. 7). As shown in Fig. 7, the intensities of the calculated
spectra was scaled and resulted curves were shifted using Gabedit program 20 to fit the
most intensive band obtained experimentally. The maximum similarity between the
calculated and experimental data was observed when the value of shift was equal to 18
nm.
Figure 5. Calculated non-vibrationally-resolved spectra of Astra Phloxine:
1 – experimental; 2, 3 –molecule in aqueous solution; 4 – protonated form of dye
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