Exploring Nuclear Photorelaxation of Pyranine in Aqueous Solution: an Integrated Ab-Initio Molecular Dynamics and Time Resolved Vibrational Analysis Approach

The Journal of Physical Chemistry. a
Maria Gabriella Chiariello, Nadia Rega

Abstract

Advances in time-resolved vibrational spectroscopy techniques provided a new stimulus for understanding the transient molecular dynamics triggered by the electronic excitation. The detailed interpretation of such time-dependent spectroscopic signals is a challenging task from both experimental and theoretical points of view. We simulated and analyzed the transient photorelaxation of the pyranine photoacid in aqueous solution, with special focus on structural parameters and low frequency skeleton modes that are possibly preparatory for the photoreaction occurring at later time, as suggested by experimental spectroscopic studies. To this aim, we adopted an accurate computational protocol that combines excited state ab initio molecular dynamics within an hybrid quantum mechanical/molecular mechanics framework and a time-resolved vibrational analysis based on the Wavelet transform. According to our results, the main nuclear relaxation on the excited potential energy surface is completed in about 500 fs, in agreement with experimental data. The rearrangement of C-C bonds occurs according to a complex vibrational dynamics, showing oscillatory patterns that are out of phase and modulated by modes below 200 cm-1. We also analyzed in bo...Continue Reading

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Citations

Oct 12, 2018·Physical Chemistry Chemical Physics : PCCP·Maria Gabriella ChiarielloNadia Rega
Apr 30, 2019·Physical Chemistry Chemical Physics : PCCP·Miles A TaylorChong Fang
Nov 30, 2019·The Journal of Chemical Physics·Chong FangCheng Chen
Nov 4, 2020·The Journal of Physical Chemistry Letters·Umberto RaucciNadia Rega
Aug 17, 2018·The Journal of Physical Chemistry Letters·Longteng TangChong Fang
Jun 16, 2018·Accounts of Chemical Research·Panwang Zhou, Keli Han
Aug 14, 2020·The Journal of Physical Chemistry. B·Joseph E ThomazMichael D Fayer
Apr 20, 2018·The Journal of Physical Chemistry Letters·Longteng TangChong Fang
Nov 9, 2021·The Journal of Physical Chemistry. B·Alice R WalkerTodd J Martínez

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