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Isolated 2-hydroxypyrene and its dimer: a frequency- and time-resolved spectroscopic study

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Abstract

We investigated isolated 2-hydroxypyrene and its dimer in the gas phase by time- and frequency-resolved photoionisation with picosecond time-resolution. The experiments are supported by simulations that include an extensive conformational search based on the machine learning ANI-1ccx neural network potential combined with automatic structure classification using a data clustering algorithm. Vibrationally resolved spectra of the S1 ← S0 and S2 ← S0 transitions are reported which are in very good agreement with the simulated spectra at the TDDFT level. As expected from the molecular orbitals involved in the transitions, the red-shifts of the transitions are more pronounced for the S1 state compared to those of unsubstituted pyrene. While a ns-lifetime is observed for the S1 state, the lifetime decreases to 3 ps or less for the origin of the S2 state, indicating a strong interaction between the two states. For the dimer, a slightly V-shaped structure was computed, and intermolecular interactions are dominated by dispersion rather than hydrogen-bonding. The highest oscillator strength was computed for the transition to the S4 state, which deactivates within 4 ps to a lower-lying excited state.

Graphical abstract: Isolated 2-hydroxypyrene and its dimer: a frequency- and time-resolved spectroscopic study

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Article information


Submitted
11 May 2020
Accepted
15 Jun 2020
First published
16 Jun 2020

New J. Chem., 2020, Advance Article
Article type
Paper

Isolated 2-hydroxypyrene and its dimer: a frequency- and time-resolved spectroscopic study

H. Schmitt, I. Fischer, L. Ji, J. Merz, T. B. Marder, J. Hoche, M. I. S. Röhr and R. Mitric, New J. Chem., 2020, Advance Article , DOI: 10.1039/D0NJ02391D

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