ChemPhysChem 2009-08-03

Conformational effects in photoelectron circular dichroism of alaninol.

Stefano Turchini, Daniele Catone, Giorgio Contini, Nicola Zema, Simona Irrera, Mauro Stener, Devis Di Tommaso, Piero Decleva, Tommaso Prosperi

Index: ChemPhysChem 10 , 1839-1846, (2009)

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Abstract

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.