Abstract
The absorption and emission spectra of the benzanthrone derivative 3-(piperidin-1-yl)-4H-benzo[de]anthracen-7(11bH)-one [3-P4H-BDA] have been investigated in different solvents of varying polarities. The quantum yield (Φf) and lifetime (τ) values of this molecule were measured in various solvents. The radiative rate constant (Kr) and non-radiative rate constants (Knr) were also calculated. The nature of solute–solvent interactions was studied using Lippert plots and the Kamlet–Abboud–Taft polarity scale. Further, preferential solvation studies were carried out for the 3-P4H-BDA molecule in ethanol–DMSO and benzene–DMSO binary solvent mixtures. Ground state and excited state dipole moments of the 3-P4H-BDA molecule were calculated from the experimental results using the solvatochromic method and theoretically using the B3LYP/6-311 + G(d,p) method. Experimental values are in good agreement with the theoretical results. The HOMO–LUMO energy gap (eV), absorption and emission maxima in nm were calculated for the 3-P4H-BDA molecule using the B3LYP/6-311 + G(d,p) method. Also, ionization potential (I), electron affinity (A), electronegativity (χ), hardness (η) and softness (σ), global electrophilicity (ω) and chemical potential were calculated.
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