2-amino-1-propanol versus 1-amino-2-propanol: valence band and C 1s core-level photoelectron spectra.

D Catone, S Turchini, G Contini, N Zema, S Irrera, T Prosperi, M Stener, D Di Tommaso, P Decleva

文献索引：J. Chem. Phys. 127(14) , 144312, (2007)

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摘要

Valence band and C 1s core-level photoelectron spectra of S-(+)-2-amino-1-propanol (alaninol) and S-(+)-1-amino-2-propanol (isopropanolamine) have been studied by means of synchrotron radiation photoelectron spectroscopy in gas phase. The alaninol, the reduced derivative of the alanine, is a good test system of amino acid-like structures. The isopropanolamine, presenting the inversion of the two functional groups of the alaninol at the chiral carbon, offers the opportunity to study the effect of -OH and -NH(2) structural position on the photoelectron spectra. The influence of the conformational contribution on the electronic structure and the photoelectron spectra has been interpreted using density functional and ab initio theoretical calculations. Agreement has been achieved by taking into account the presence, in gas phase, of two conformers with different population ratios in both chiral systems. The C 1s core-level spectra of alaninol and isopropanolamine are reported and the peak positions of the three carbon atoms of the molecules are assigned.