Conformational effects in photoelectron circular dichroism of alaninol.
Conformational effects in photoelectron circular dichroism of alaninol.
复制标题
丙氨醇光电子圆二色性的构象效应。
作者：
S. Turchini;D. Catone;G. Contini;N. Zema;S. Irrera;M. Stener;D. Di Tommaso;P. Decleva;T. Prosperi
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.
