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@ARTICLE{WickramaArachchilage:22161,
      author       = {Wickrama Arachchilage, A.P. and Wang, F. and Feyer, V. and
                      Plekan, O. and Prince, K. C.},
      title        = {{P}hotoelectron spectra and structures of three cyclic
                      dipeptides: {P}he{P}he, {T}yr{P}ro and {H}is{G}ly},
      journal      = {The journal of chemical physics},
      volume       = {136},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {PreJuSER-22161},
      pages        = {124301},
      year         = {2012},
      note         = {We acknowledge the National Computational Infrastructure
                      (NCI) at the Australian National University for an award
                      under the Merit Allocation Scheme and Swinburne University
                      Supercomputing Facilities, and Victorian Partnership for
                      Advanced Computing (VPAC) for supercomputing facilities.
                      A.P.W.A. acknowledges a Swinburne University Centenary
                      Postgraduate Research Award. We thank our colleagues at
                      Elettra for providing high quality synchrotron light.},
      abstract     = {We have investigated the electronic structure of three
                      cyclic dipeptides: cyclo(Histidyl-Glycyl) (cHisGly),
                      cyclo(Tyrosyl-Prolyl) (cTyrPro), and
                      cyclo(Phenylalanyl-Phenylalanyl) (cPhePhe) in the vapor
                      phase, by means of photoemission spectroscopy and
                      theoretical modeling. The last compound was evaporated from
                      the solid linear dipeptide, but cyclised, losing water to
                      form cPhePhe in the gas phase. The results are compared with
                      our previous studies of three other cyclopeptides.
                      Experimental valence and core level spectra have been
                      interpreted in the light of calculations to identify the
                      basic chemical properties associated with the central
                      diketopiperazine ring, and with the additional functional
                      groups. The valence spectra are generally characterized by a
                      restricted set of outer valence orbitals separated by a gap
                      from most other valence orbitals. The theoretically
                      simulated core and valence spectra of all three cyclic
                      dipeptides agree reasonably well with the experimental
                      spectra. The central ring and the side chains act as
                      independent chromophores whose spectra do not influence one
                      another, except for prolyl dipeptides, where the pyrrole
                      ring is fused with the central ring. In this case,
                      significant changes in the valence and core level spectra
                      were observed, and explained by stronger hybridization of
                      the valence orbitals.},
      keywords     = {Computer Simulation / Dipeptides: chemistry / Electrons /
                      Gases: chemistry / Models, Theoretical / Molecular Structure
                      / Peptides, Cyclic: chemistry / Photoelectron Spectroscopy /
                      Protein Conformation / Dipeptides (NLM Chemicals) / Gases
                      (NLM Chemicals) / Peptides, Cyclic (NLM Chemicals) /
                      cyclo(tyrosyl-prolyl) (NLM Chemicals) / histidylglycine (NLM
                      Chemicals) / cyclo(phenylalanyl-phenylalanyl) (NLM
                      Chemicals) / J (WoSType)},
      cin          = {PGI-6},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-6-20110106},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Atomic, Molecular $\&$ Chemical},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:22462851},
      UT           = {WOS:000302216200027},
      doi          = {10.1063/1.3693763},
      url          = {https://juser.fz-juelich.de/record/22161},
}