Issue 33, 2021

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

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

Supplementary files

Article information

Article type
Paper
Submitted
11 mai 2020
Accepted
15 jun 2020
First published
16 jun 2020

New J. Chem., 2021,45, 14949-14956

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., 2021, 45, 14949 DOI: 10.1039/D0NJ02391D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements