Jump to main content
Jump to site search


Solvent reorganization triggers photo-induced solvated electron generation in phenol

Author affiliations

Abstract

The analysis of the absorption spectrum and density of states of a cluster of phenol solvated with 15 water molecules indicates that the reorganization of the water molecules, facilitating the formation of solvated electrons, is a plausible mechanism in the photodissociation of phenol. Using quantitative wavefunction analysis, we demonstrate that while charge-transfer states involving electron transfer from phenol to water are mainly dark, a considerable number of them exists below the maximum of the ππ* absorption band and could be populated by internal conversion. These low-lying charge-transfer states do not show extended O–H distances, but are found for large electron–hole separations at which several water molecules can solvate and stabilize the transferred electron. Thus, charge-transfer states in solvated phenol can be stabilized by two factors: (i) elongation of the O–H bond, as was extensively discussed in the past, and (ii) reorganization of solvent molecules, as it is shown here.

Graphical abstract: Solvent reorganization triggers photo-induced solvated electron generation in phenol

Back to tab navigation

Supplementary files

Publication details

The article was received on 26 Oct 2018, accepted on 10 Dec 2018 and first published on 10 Dec 2018


Article type: Paper
DOI: 10.1039/C8CP06656F
Citation: Phys. Chem. Chem. Phys., 2019, Advance Article
  • Open access: Creative Commons BY license
  •   Request permissions

    Solvent reorganization triggers photo-induced solvated electron generation in phenol

    I. Sandler, J. J. Nogueira and L. González, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C8CP06656F

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements