title: Collision-energy-resolved penning ionization electron spectroscopy of glycine with He(2(3)S) metastable atoms: conformational isomers in collisional ionization.
abstract: Conformationally dependent ionization of the simplest amino acid, glycine, is studied by Penning ionization electron spectroscopy with velocity-resolved metastable He*(2(3)S) atoms. The observed He I ultraviolet photoelectron and Penning ionization electron spectra are reproduced by superimposed theoretical spectra, assuming thermal distributions of conformers. The conformations of amino acids are determined by analyzing the observed Penning ionization cross sections, peak shifts, and collision energy dependences of partial ionization cross sections (CEDPICS). The Penning ionization cross sections are governed by collisionally accessible exterior electron densities. When the amino and carbonyl groups are exposed to He* access, the nonbonding orbitals of N (n(N)) and O atoms (n(O)) give rise to strong bands. The observed negative peak shifts and negative CEDPICS for the n(N) and n(O) orbitals suggest the presence of attractive interactions around their electron distributions. The most attractive wells are estimated to be approximately 400 meV in the direction of the n(N) orbitals by ab initio model calculations. A conformer possessing dual hydrogen bonds contributes predominantly to the spectra.
authors.affiliation: Department of Chemistry, Graduate School of Science, Tohoku University, Aramaki, Aoba-ku, Sendai 980-8578, Japan. yy@qpcrkk.chem.tohoku.ac.jp
authors.forename: Yoshihiro
authors.initials: Y
authors.lastname: Yamakita
authors.forename: Koichi
authors.initials: K
authors.lastname: Ohno
mesh_terms: D005998:Glycine / Q000737:chemistry*; D006371:Helium / Q000737:chemistry*; D006860:Hydrogen Bonding; D007477:Ions; D007536:Isomerism; D008956:Models, Chemical; D008968:Molecular Conformation; D056951:Photoelectron Spectroscopy / Q000379:methods; D013816:Thermodynamics
chemical_list: D007477:Ions; D006371:Helium; D005998:Glycine