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Photo-induced structural dynamics of o-nitrophenol by ultrafast electron diffraction

Lookup NU author(s): Conor Rankine

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Abstract

© 2024 The Royal Society of Chemistry.The photo-induced dynamics of o-nitrophenol, particularly its photolysis, has garnered significant scientific interest as a potential source of nitrous acid in the atmosphere. Although the photolysis products and preceding photo-induced electronic structure dynamics have been investigated extensively, the nuclear dynamics accompanying the non-radiative relaxation of o-nitrophenol on the ultrafast timescale, which include an intramolecular proton transfer step, have not been experimentally resolved. Herein, we present a direct observation of the ultrafast nuclear motions mediating photo-relaxation using ultrafast electron diffraction. This work spatiotemporally resolves the loss of planarity which enables access to a conical intersection between the first excited state and the ground state after the proton transfer step, on the femtosecond timescale and with sub-Angstrom resolution. Our observations, supported by ab initio multiple spawning simulations, provide new insights into the proton transfer mediated relaxation mechanism in o-nitrophenol.

Publication metadata

Author(s): Nunes JPF, Williams M, Yang J, Wolf TJA, Rankine CD, Parrish R, Moore B, Wilkin K, Shen X, Lin M-F, Hegazy K, Li R, Weathersby S, Martinez TJ, Wang XJ, Centurion M

Publication type: Article

Publication status: Published

Journal: Physical Chemistry Chemical Physics

Year: 2024

Pages: epub ahead of print

Online publication date: 16/05/2024

Acceptance date: 13/05/2024

ISSN (electronic): 1463-9084

Publisher: Royal Society of Chemistry

URL: https://doi.org/10.1039/d3cp06253h

DOI: 10.1039/d3cp06253h

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