화학공학소재연구정보센터
Chemical Physics Letters, Vol.716, 142-146, 2019
Application of polar solvent effects in absorption spectra for determination of lowest electron-excited states of phthalide
The optical absorption spectra of phthalide in polar (methanol) and nonpolar (n-hexane) solvents are recorded. The electronic phthalide spectrum was calculated by TDDFT B3LYP/6-311 + G(d, p) using the polarisable continuum model. Based on an analysis of calculation data and the displacement of absorption bands in a polar solvent, it was established that the absorption bands of phthalide at energies of 3.51 and 3.96 eV correspond to singlet-triplet transitions to the T-1 and T-2 states, respectively.