Infrared Spectroscopy of Size-Selected Hydrated Carbon Dioxide Radical Anions CO2.−(H2O)n (n=2–61) in the C−O Stretch Region

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journal

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Author(s)

  • Andreas Herburger
  • Milan Ončák
  • Jakob Heller
  • Martin K. Beyer

Related Research Unit(s)

Detail(s)

Original languageEnglish
Pages (from-to)10165-10171
Journal / PublicationChemistry - A European Journal
Volume25
Issue number43
Online published27 May 2019
Publication statusPublished - 1 Aug 2019

Link(s)

Abstract

Understanding the intrinsic properties of the hydrated carbon dioxide radical anions CO2.−(H2O)n is relevant for electrochemical carbon dioxide functionalization. CO2.−(H2O)n (n=2–61) is investigated by using infrared action spectroscopy in the 1150–2220 cm−1 region in an ICR (ion cyclotron resonance) cell cooled to T=80 K. The spectra show an absorption band around 1280 cm−1, which is assigned to the symmetric C−O stretching vibration νs. It blueshifts with increasing cluster size, reaching the bulk value, within the experimental linewidth, for n=20. The antisymmetric C−O vibration νas is strongly coupled with the water bending mode ν2, causing a broad feature at approximately 1650 cm−1. For larger clusters, an additional broad and weak band appears above 1900 cm−1 similar to bulk water, which is assigned to a combination band of water bending and libration modes. Quantum chemical calculations provide insight into the interaction of CO2.− with the hydrogen-bonding network.

Research Area(s)

  • ab initio calculations, carbon dioxide radical anions, clusters, infrared spectroscopy, mass spectrometry

Citation Format(s)

Infrared Spectroscopy of Size-Selected Hydrated Carbon Dioxide Radical Anions CO2.−(H2O)n (n=2–61) in the C−O Stretch Region. / Herburger, Andreas; Ončák, Milan; Siu, Chi-Kit; Demissie, Ephrem G.; Heller, Jakob; Tang, Wai Kit; Beyer, Martin K.

In: Chemistry - A European Journal, Vol. 25, No. 43, 01.08.2019, p. 10165-10171.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journal

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