Di Tommaso, D; Turchini, S; Catone, D; Contini, G; Zema, N; Irrera, S; ... Tommaso, P; + view all Di Tommaso, D; Turchini, S; Catone, D; Contini, G; Zema, N; Irrera, S; Stener, M; Decleva, P; Tommaso, P; - view fewer (2009) Conformational Effects in Photoelectron Circular Dichroism of Alaninol. ChemPhysChem: a European journal of chemical physics and physical chemistry , 10 (11) 1839 - 1846. 10.1002/cphc.200800862.
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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.
|Title:||Conformational Effects in Photoelectron Circular Dichroism of Alaninol|
|Keywords:||chirality, circular dichroism, conformation analysis, photoelectron spectroscopy, synchrotron radiation|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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