Valence and C 1s Core-Level Photoelectron Spectra of Butan-2-ol

Photoelectron spectra of the chiral molecule butan-2-ol spanning the full inner and outer valence regions and the C 1s core region are presented. The valence spectra are interpreted with the aid of outer valence Green's function calculations of the ionization energies. These were performed for...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2002-12, Vol.106 (51), p.12221-12228
Main Authors: Rennie, Emma E, Powis, Ivan, Hergenhahn, Uwe, Kugeler, Oliver, Marburger, Simon, Watson, Tim M
Format: Article
Language:English
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Summary:Photoelectron spectra of the chiral molecule butan-2-ol spanning the full inner and outer valence regions and the C 1s core region are presented. The valence spectra are interpreted with the aid of outer valence Green's function calculations of the ionization energies. These were performed for each of nine possible conformational structures, each structure having been optimized by density functional calculations. The preferred gas-phase conformations can hence be identified. An assignment of the C 1s core spectrum is also achieved, and the vibrational structure observed on one band is fitted with two progressions. These are identified as C−H stretching and C−OH bending motions localized on the chiral −CHOH− carbanol carbon atom.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp026633c