Application of polar solvent effects in absorption spectra for determination of lowest electron-excited states of phthalide

[Display omitted] •Low-intensity absorption bands of phthalide were recorded for the first time.•Solvation effects make it possible to distinguish between nπ* and ππ* transitions.•PCM/TDDFT calculations reproduce the experimental absorption spectrum of phthalide.•Low-intensity absorption bands of ph...

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Bibliographic Details
Published in:Chemical physics letters 2019-02, Vol.716, p.142-146
Main Authors: Tseplin, Evgeniy E., Tseplina, Svetlana N.
Format: Article
Language:English
Subjects:
Electronic absorption spectra
PCM TDDFT
Phthalide
Solvent effect
Triplet excited states
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Summary:[Display omitted] •Low-intensity absorption bands of phthalide were recorded for the first time.•Solvation effects make it possible to distinguish between nπ* and ππ* transitions.•PCM/TDDFT calculations reproduce the experimental absorption spectrum of phthalide.•Low-intensity absorption bands of phthalide correspond to the T1 and T2 states. 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 T1 and T2 states, respectively.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2018.12.038