IR spectrum and structure of protonated ethanol dimer: implications for the mobility of excess protons in solution

Nicola Solcà; Otto Dopfer

doi:10.1021/ja047760k

IR spectrum and structure of protonated ethanol dimer: implications for the mobility of excess protons in solution

J Am Chem Soc. 2004 Aug 11;126(31):9520-1. doi: 10.1021/ja047760k.

Authors

Nicola Solcà¹, Otto Dopfer

Affiliation

¹ Institute for Physical Chemistry, University of Würzburg, Am Hubland, D-97074 Würzburg, Germany.

PMID: 15291538
DOI: 10.1021/ja047760k

Abstract

This Communication reports IR spectra and density functional calculations for the isolated protonated ethanol dimer and its N2-microsolvated complexes, (EtOH)2H+-(N2)n (n = 0-2) to investigate the degree of delocalization of the excess proton in this fundamental building block of an alcohol proton wire. The first spectroscopic characterization of isolated and microsolvated (EtOH)2H+ suggests that the excess proton is (nearly) equally shared between both EtOH units under symmetric solvation conditions (Zundel-type ion, n = 0 and 2), whereas it is largely localized on a single EtOH molecule for asymmetric solvation (Eigen-type ion, n = 1).