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Correlation of electronic structures of three cyclic dipeptides with their photoemission spectra
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10.1063/1.3499740
/content/aip/journal/jcp/133/17/10.1063/1.3499740
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/17/10.1063/1.3499740

Figures

Image of FIG. 1.
FIG. 1.

Three dimensional view (a) and two dimensional (2D) view (b) of the optimized structures of cyclo(Glycyl-Glycyl), (cGG), cyclo(Leucyl-Prolyl), (cLP), and cyclo(Phenylalanyl-Prolyl), (cPP) with nomenclature. Double click the figure [part (a)] to view the interactive 3D structures.

Image of FIG. 2.
FIG. 2.

Valence ionization spectra of cPP (upper), cLP (middle), and cGG (lower). Dotted lines: experiment; thin lines: theory based on the model (spectra are shifted by , , and , respectively, for cPP, cLP, and cGG); thick lines: theory based on the SAOP/et-pVQZ model [spectra are shifted by −1.50 eV (cPP), −1.39 eV (cLP), and −1.16 eV (cGG)]. The FWHMs are adjusted in the simulation to best match the experimental spectra. The HOMO-LUMO gaps are: 5.28 (cGG), 5.13 (cLP), and 4.67 eV (cPP) based on SAOP/et-pVQZ model. The frontier valence orbital vertical ionization energies are marked a, b, c, d, e, and f using small vertical bars on the spectra.

Image of FIG. 3.
FIG. 3.

The frontier valence orbitals of the dipeptides marked a–f in Fig. 2.

Image of FIG. 4.
FIG. 4.

C 1s spectra of cGG (lower), cLP (middle) and cPP (upper curve). Dots and lines: experiment; lines: theory at the LB94/et-pVQZ level. Thick lines: Gaussian broadening of ; thin lines: broadening of . The theoretical spectra have been shifted in energy by for cGG, and for cLP and for cPP.

Image of FIG. 5.
FIG. 5.

N 1s spectra of cGG (lower), cLP (middle), and cPP (upper curve). Dots and lines: experiment; lines: theory at the LB94/et-pVQZ level. Thick lines: Gaussian broadening of ; thin lines: broadening of . The theoretical spectra have been shifted in energy by for cGG, for cLP and for cPP.

Image of FIG. 6.
FIG. 6.

O 1s spectra of cGG (lower), cLP (middle) and cPP (upper curve). Dots and lines: experiment; lines: theory at the LB94/et-pVQZ level. Thick lines: Gaussian broadening of ; thin lines: broadening of . The theoretical spectra have been shifted in energy by for cGG, for cLP and for cPP.

Tables

Generic image for table
Table I.

Geometric and electronic properties of the dipeptides.

Generic image for table
Table II.

Vertical valence binding energies of cGG, cLP, and cPP dipeptides using outer valence Green function theory and the DFT based SAOP model. For the OVGF model, pole strengths are given in parentheses; only those with are shown. The orbitals calculated at higher binding energies are listed in the supporting information.

Generic image for table
Table III.

Experimental and theoretical (LB94/et-pVQZ) C 1s core level binding energies and intensities.

Generic image for table
Table IV.

Experimental and theoretical (LB94/et-pVQZ) N and O 1s core level binding energies.

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/content/aip/journal/jcp/133/17/10.1063/1.3499740
2010-11-05
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Correlation of electronic structures of three cyclic dipeptides with their photoemission spectra
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/17/10.1063/1.3499740
10.1063/1.3499740
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