The geometry relaxation and photodeactivation from the S2 state of dibenzofuran studied by ultrafast spectroscopy

Author:

Wang Lian12,Zhang Song12,Wang Ye12,Zhang Bing12

Affiliation:

1. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics , Wuhan Institute of Physics and Mathematics , Innovation Academy for Precision Measurement Science and Technology , Chinese Academy of Sciences , Wuhan , 430071 , China

2. University of Chinese Academy of Sciences , Beijing , 100049 , China

Abstract

Abstract Dibenzofuran (DBF) has attracted much attention from scientists recently since it is applied as a photoluminescence material and pharmaceutically active compound. Since the polychlorinated derivatives are highly toxic and manifest photostability in the environment. Femtosecond transient absorption spectroscopy associated with quantum chemical calculations are employed to investigate the ultrafast excited state dynamics of dibenzofuran from the S2 state in 1,4-dioxane and ethanol, respectively. Following excitation at a wavelength of 266 nm, the S2 state is firstly populated in the Franck–Condon region and preserves the planar molecular structure of the ground state. The observed increase of the transient absorption spectra of the excited state within the first several picoseconds indicates a geometry relaxation occurring on the S2 potential energy surface. The subsequent kinetic traces of excited state absorption show that the S2 state in the adiabatic region decays to the S1 state through a fast internal conversion, followed by intersystem crossing to the T1 state with a decay time of tens and hundreds of picoseconds in ethanol and 1,4-dioxane, respectively. Finally, the deactivation processes from the S1 or T state are slow and take place on a time scale of about 20 ns.

Funder

National Key Research and Development Program of China

National Natural Science Foundation of China

Publisher

Walter de Gruyter GmbH

Subject

Physical and Theoretical Chemistry

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