% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Ahmed:112080,
      author       = {Ahmed, M. and Ganesan, A. and Wang, F. and Feyer, V. and
                      Plekan, O. and Prince, K. C.},
      title        = {{P}hotoelectron {S}pectra of {S}ome {A}ntibiotic {B}uilding
                      {B}locks: 2-{A}zetidinone and {T}hiazolidine-{C}arboxylic
                      {A}cid},
      journal      = {The journal of physical chemistry $\<Washington,$ $DC\>$ /
                      A},
      volume       = {116},
      issn         = {1089-5639},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {PreJuSER-112080},
      pages        = {8653 - 8660},
      year         = {2012},
      note         = {We wish to thank Professor D. P. Chong for his assistance
                      in the Delta DFT calculations. M.A. and A.G. acknowledge the
                      Swinburne University Postgraduate Research Award (SUPRA) and
                      the Australian Research Council (ARC) for scholarship
                      support. The National Computational Infrastructure (NCI) at
                      the Australian National University under the Merit
                      Allocation Scheme (MAS), the Victorian Partnership for
                      Advanced Computing (VPAC), and Swinburne University
                      Supercomputing Facilities are acknowledged. We acknowledge
                      the Australian Synchrotron for travel funding under the
                      International Synchrotron Access Program (ISAP) and
                      Sincrotrone Trieste (Elettra) for beamtime allocation. We
                      thank our colleagues at Elettra for providing good quality
                      synchrotron light.},
      abstract     = {X-ray photoelectron spectra of the core and valence levels
                      of the fundamental building blocks of β-lactam antibiotics
                      have been investigated and compared with theoretical
                      calculations. The spectra of the compounds 2-azetidinone and
                      the 2- and 4-isomers of thiazolidine-carboxylic acid are
                      interpreted in the light of theoretical calculations. The
                      spectra of the two isomers of thiazolidine-carboxylic acid
                      are rather similar, as expected, but show clear effects due
                      to isomerization. Both isomers are analogues of proline,
                      which is well-known to populate several low energy
                      conformers in the gas phase. We have investigated the low
                      energy conformers of thiazolidine-4-carboxylic acid
                      theoretically in more detail and find some spectroscopic
                      evidence that multiple conformers may be present. The
                      measured valence levels are assigned for all three
                      compounds, and the character of the frontier orbitals is
                      identified and analyzed.},
      keywords     = {J (WoSType)},
      cin          = {PGI-6},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-6-20110106},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Chemistry, Physical / Physics, Atomic, Molecular $\&$
                      Chemical},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:22799571},
      UT           = {WOS:000307749000027},
      doi          = {10.1021/jp302950y},
      url          = {https://juser.fz-juelich.de/record/112080},
}