Resonance Raman spectrum of the solvated electron in methanol: simulation within a cluster model

The Journal of Physical Chemistry. a
Stefanie NeumannWolfgang Domcke

Abstract

The microsolvation of the CH(3)OH(2) hypervalent radical in methanol clusters has been investigated by density functional theory. It is shown that the CH(3)OH(2) radical spontaneously decomposes within methanol clusters into protonated methanol and a localized solvated electron cloud. The geometric and electronic structures of these clusters as well as their vibrational frequencies have been characterized. Resonance Raman intensities, associated with the s --> p transition of the unpaired electron, have been estimated for CH(3)OH(2)M(n) (M = CH(3)OH, n = 1-3) clusters. It is shown that with increasing cluster size the simulated spectra converge toward the resonance Raman spectrum of the solvated electron in methanol measured recently by Tauber and Mathies (J. Am. Chem. Soc. 2004, 126, 3414). The results suggest that CH(3)OH(2)M(n) clusters are useful finite-size model systems for the computational investigation of the spectroscopic properties of the solvated electron in liquid methanol.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jan 30, 2003·Journal of the American Chemical Society·Michael J Tauber, Richard A Mathies
Mar 18, 2004·Journal of the American Chemical Society·Michael J TauberRichard A Mathies

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Citations

Oct 26, 2013·Journal of the American Chemical Society·Changhui XuClaudio J Margulis
Aug 7, 2007·The Journal of Physical Chemistry. a·Christina M StuartRichard A Mathies
May 1, 2007·Journal of Chemical Theory and Computation·Alexis TaylorRussell J Boyd
Oct 29, 2011·Journal of the American Chemical Society·Claudio J MargulisMario G Del Pópolo

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