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000022161 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000022161 1001_ $$0P:(DE-HGF)0$$aWickrama Arachchilage, A.P.$$b0
000022161 245__ $$aPhotoelectron spectra and structures of three cyclic dipeptides: PhePhe, TyrPro and HisGly
000022161 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2012
000022161 300__ $$a124301
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000022161 440_0 $$03145$$aJournal of Chemical Physics$$v136$$x0021-9606$$y12
000022161 500__ $$3POF3_Assignment on 2016-02-29
000022161 500__ $$aWe acknowledge the National Computational Infrastructure (NCI) at the Australian National University for an award under the Merit Allocation Scheme and Swinburne University Supercomputing Facilities, and Victorian Partnership for Advanced Computing (VPAC) for supercomputing facilities. A.P.W.A. acknowledges a Swinburne University Centenary Postgraduate Research Award. We thank our colleagues at Elettra for providing high quality synchrotron light.
000022161 520__ $$aWe 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.
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000022161 650_2 $$2MeSH$$aComputer Simulation
000022161 650_2 $$2MeSH$$aDipeptides: chemistry
000022161 650_2 $$2MeSH$$aElectrons
000022161 650_2 $$2MeSH$$aGases: chemistry
000022161 650_2 $$2MeSH$$aModels, Theoretical
000022161 650_2 $$2MeSH$$aMolecular Structure
000022161 650_2 $$2MeSH$$aPeptides, Cyclic: chemistry
000022161 650_2 $$2MeSH$$aPhotoelectron Spectroscopy
000022161 650_2 $$2MeSH$$aProtein Conformation
000022161 650_7 $$00$$2NLM Chemicals$$aDipeptides
000022161 650_7 $$00$$2NLM Chemicals$$aGases
000022161 650_7 $$00$$2NLM Chemicals$$aPeptides, Cyclic
000022161 650_7 $$00$$2NLM Chemicals$$acyclo(tyrosyl-prolyl)
000022161 650_7 $$02578-58-7$$2NLM Chemicals$$ahistidylglycine
000022161 650_7 $$02862-51-3$$2NLM Chemicals$$acyclo(phenylalanyl-phenylalanyl)
000022161 650_7 $$2WoSType$$aJ
000022161 7001_ $$0P:(DE-HGF)0$$aWang, F.$$b1
000022161 7001_ $$0P:(DE-Juel1)VDB107718$$aFeyer, V.$$b2$$uFZJ
000022161 7001_ $$0P:(DE-HGF)0$$aPlekan, O.$$b3
000022161 7001_ $$0P:(DE-HGF)0$$aPrince, K. C.$$b4
000022161 773__ $$0PERI:(DE-600)1473050-9$$a10.1063/1.3693763$$gVol. 136, p. 124301$$p124301$$q136<124301$$tThe @journal of chemical physics$$v136$$x0021-9606$$y2012
000022161 8567_ $$uhttp://dx.doi.org/10.1063/1.3693763
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