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Aminophenol isomers unraveled by conformer-specific far-IR action spectroscopy

Journal article
Authors Vasyl Yatsyna
D.J. Bakker
Raimund Feifel
A.M. Rijs
Vitali Zhaunerchyk
Published in Physical Chemistry Chemical Physics - PCCP
Volume 18
Issue 8
Pages 6275-6283
ISSN 1463-9076
Publication year 2016
Published at Department of Physics (GU)
Pages 6275-6283
Language en
Links dx.doi.org/10.1039/C5CP07426F
https://gup.ub.gu.se/file/185722
Subject categories Physical Sciences, Atom and Molecular Physics and Optics

Abstract

Spectroscopic studies of molecular structure can strongly benefit from extending the conventional mid-IR range to the far-IR and THz regions, as low-frequency molecular vibrations provide unique fingerprints and high sensitivity to intra- and intermolecular interactions. In this work, the gas-phase conformer specific far-IR spectra of aminophenol isomers, recorded in the spectral range of 220–800 cm−1 at the free-electron laser laboratory FELIX in Nijmegen (the Netherlands), are reported. Many distinct far-IR vibrational signatures which are specific for the molecular structure of the different aminophenol isomers are revealed and assigned. The observed far-IR transitions of the NH2 wagging (inversion) motion have been treated with a double-minimum harmonic well potential model that has enabled us to obtain the inversion barrier values. Moreover, we discuss the limitations and capability of conventional DFT frequency calculations to describe the far-IR vibrational modes.

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