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Conformational Effects in Photoelectron Circular Dichroism of Alaninol
Author(s) -
Turchini Stefano,
Catone Daniele,
Contini Giorgio,
Zema Nicola,
Irrera Simona,
Stener Mauro,
Di Tommaso Devis,
Decleva Piero,
Prosperi Tommaso
Publication year - 2009
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200800862
Subject(s) - conformational isomerism , x ray photoelectron spectroscopy , chemistry , valence (chemistry) , photoemission spectroscopy , population , basis set , molecular physics , circular dichroism , atomic physics , analytical chemistry (journal) , computational chemistry , crystallography , nuclear magnetic resonance , density functional theory , molecule , physics , demography , sociology , organic chemistry , chromatography
A photoelectron circular dichroism (CD) study of the valence states of 2‐amino‐1‐propanol (alaninol) in the gas phase is presented. The aim of the investigation is to reveal conformer population effects in the valence‐state photoelectron spectrum. The experimental dispersion of the dichroic D parameter of valence states as a function of the photon excitation energy is compared with its theoretical value calculated by employing a multicentric basis set of B‐spline functions and a Kohn–Sham Hamiltonian. The theoretical values are in very good agreement with the experimental data when the conformer population distribution is taken into account. Moreover, thanks to a comparison between experiment and theory, a clear assignment of the molecular orbital character and conformer geometry is given to the features of the photoelectron spectrum. This work indicates in a detailed experimental analysis that CD in photoelectron spectroscopy is an effective technique to disentangle the conformer assignment in photoelectron spectra.