Solvent effect on the absorption and fluorescence of ergone: Determination of ground and excited state dipole moments

The effect of solvents on the absorption and emission spectra of ergone has been studied in various solvents at 298 K. The bathochromic shift was observed in absorption and fluorescence spectra with the increase of solvents polarity, which implied that transition involved was π → π*. And the normalized transition energy value ETN showed some scattering when plotted versus Δν. The ground state and excited state dipole moments were calculated by quantum-mechanical second-order perturbation method as a function of the dielectric constant (ɛ) and refractive index (n). The result was found to be 1.435 D and 2.520 D in ground state and excited state respectively. And also, the density functional calculations were used to obtain the ground state and excited state dipole moments for it has proven to be suitable for calculating electronic excitation energy. And the result is consistent with the experimental.

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► Ergosta-4,6,8(14),22-tetraen-3-one was synthesized by ourselves.
► The property of ergone was studied by absorption and emission spectra in various solvents at 298 K.
► Time Dependent Density Functional Theory (TDDFT) was used to validate our results and the conclusion was consistent with experimental.