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

Vasyl Yatsyna, Daniël J. Bakker, Raimund Feifel, Anouk M. Rijs*, Vitali Zhaunerchyk

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

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.

Original languageEnglish
Pages (from-to)6275-6283
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number8
DOIs
Publication statusPublished - 1 Jan 2016
Externally publishedYes

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