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Issue 26, 2019
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Solvent reorganization triggers photo-induced solvated electron generation in phenol

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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

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Supplementary files

Article information


Submitted
26 Oct 2018
Accepted
10 Dec 2018
First published
10 Dec 2018

This article is Open Access

Phys. Chem. Chem. Phys., 2019,21, 14261-14269
Article type
Paper

Solvent reorganization triggers photo-induced solvated electron generation in phenol

I. Sandler, J. J. Nogueira and L. González, Phys. Chem. Chem. Phys., 2019, 21, 14261
DOI: 10.1039/C8CP06656F

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