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- Title
Theoretical study of the absorption and emission spectrum and non‐adiabatic excited state dynamics of gas‐phase xanthone.
- Authors
Chin, Chih‐Hao; Zhu, Tong; Zhang, John Zeng Hui
- Abstract
The ground, singlet, and triplet excited state structures (S1, S2, T1, and T2) of xanthone have been calculated and characterized in the adiabatic representation by using time‐dependent density functional theory (TDDFT). However, the fast intramolecular transition mechanisms of xanthone are still under debate, and so we perform non‐adiabatic excited state dynamics of the photochemistry of xanthone gas phase and find that it follows El‐Sayed's rule. Electronic transition mechanism of xanthone is sequential from the S2 state: the singlet internal conversion (IC) time from S2 (1ππ*) to S1 (1nπ*) is 3.85 ps, the intersystem crossing (ISC) from S1 (1nπ*) to T2 (3ππ*) takes 4.76 ps, and the triplet internal conversion from T2 (3ππ*) to T1 (3nπ*) takes 472 fs. The displaced oscillator, Franck–Condon approximation, and one‐photon excitation equations were used to simulate the absorption spectra of S0 → S2 transition, with v55 being most crucial for S0 structure; the fluorescence spectra of S1 → S0 transition with v47 for S1; and the phosphorescence spectra of T1 → S0 transition with v4 for T1. Our method can reproduce the experimental absorption, fluorescence, and phosphorescence spectra of gas‐phase xanthone.
- Subjects
MOLECULAR spectra; EXCITED states; TIME-dependent density functional theory; ABSORPTION spectra; PHOSPHORESCENCE spectroscopy; XANTHONE
- Publication
Journal of the Chinese Chemical Society, 2023, Vol 70, Issue 3, p372
- ISSN
0009-4536
- Publication type
Article
- DOI
10.1002/jccs.202200422