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Searching for new borondifluoride β -diketonate complexes with enhanced absorption/emission properties using ab initio tools

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Academic year: 2021

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Table 1. Experimental AFCP energies (eV) and their corresponding calculated values.
Table 2. Statistical analysis obtained from comparison of experimental and theoretical AFCP  energies (Table 1): mean absolute error (MAE), mean square error (MSE), standard deviation  (SD), maximal positive and negative deviations [Max(+) and Max(-)], and
Table 3. Experimental Absorption maxima (nm), emission maxima (nm), Stokes shift ( cm -1 ),  and  calculated  charge  transfer  (|e - |),  charge  transfer  distance  (Å),  and  charge  transfer  dipole  (Debye)
Table 4. Selected dihedral angles for the studied chromophores (degrees). See Figure 3 for  definition of the angles
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