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Conformational Effects in Photoelectron Circular Dichroism of Alaninol

A photoelectron circular dichroism (CD) study of the valence states of 2-amino-1-propanol (alaninol) in the gas phase is presented. The investigation has revealed conformer population effects in the valence-state photoelectron spectrum. ChemPhysChem, 10, 1839 (2009)
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.

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Conformational Effects in Photoelectron CircularDichroism of Alaninol
S. Turchini, D. Catone, G. Contini, N. Zema, S. Irrera, M. Stener, D. Di Tommaso, P. Decleva, T. Prosperi; ChemPhysChem, 10, 1839 (2009).
Last Updated on Wednesday, 25 September 2013 15:59