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000022160 084__ $$2WoS$$aChemistry, Physical
000022160 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000022160 1001_ $$0P:(DE-HGF)0$$aPlekan, O.$$b0
000022160 245__ $$aX-Ray Spectroscopy of Heterocyclic Biochemicals: Xanthine, Hypoxanthine and Caffeine
000022160 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2012
000022160 300__ $$a5653 - 5664
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000022160 440_0 $$03145$$aJournal of Chemical Physics$$v116$$x0021-9606$$y23
000022160 500__ $$3POF3_Assignment on 2016-02-29
000022160 500__ $$aO.P. acknowledges financial support from the CEI (Central European Initiative). We thank Christian Leghissa for excellent technical support, and our colleagues at Elettra for their assistance, and for providing high quality synchrotron light. The authors are grateful to E. V. Gromov for help in conducting the ADC(4) calculations. We are also thankful to Prof. J. Schirmer for useful suggestions and interest in this work.
000022160 520__ $$aThe electronic structures of the purine derivatives xanthine, hypoxanthine and caffeine have been investigated in the gas phase using C, N, and O 1s X-ray photoemission (XPS) and near edge X-ray absorption fine structure (NEXAFS) spectroscopy. The results have been interpreted by means of ab initio calculations using the third-order algebraic-diagrammatic construction (ADC(3)) method for the one-particle Green's function and the second-order ADC method (ADC(2)) for the polarization propagator. The carbon, nitrogen and oxygen K-edge NEXAFS spectra of xanthine and caffeine are very similar, since the molecules differ only by substitution of three hydrogen atoms by methyl groups. For hypoxanthine, the electronic structure and spectra differ considerably from xanthine as the purine ring is more highly conjugated, and there is one less oxo group. Effects due to oxo-hydroxy tautomerism were not observed. However, the two oxo tautomeric forms of hypoxanthine oxo-N(9)-H and oxo-N(7)-H are populated in the gas phase, and the C 1s spectra can be simulated only by taking account of these two tautomers, with appropriate Boltzmann population ratios which we have also calculated. For xanthine and caffeine, single tautomeric forms were observed.
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000022160 650_2 $$2MeSH$$aCaffeine: chemistry
000022160 650_2 $$2MeSH$$aCarbon: chemistry
000022160 650_2 $$2MeSH$$aGases
000022160 650_2 $$2MeSH$$aHypoxanthine: chemistry
000022160 650_2 $$2MeSH$$aModels, Chemical
000022160 650_2 $$2MeSH$$aMolecular Structure
000022160 650_2 $$2MeSH$$aNitrogen: chemistry
000022160 650_2 $$2MeSH$$aOxygen: chemistry
000022160 650_2 $$2MeSH$$aQuantum Theory
000022160 650_2 $$2MeSH$$aSpectrometry, X-Ray Emission: methods
000022160 650_2 $$2MeSH$$aX-Ray Absorption Spectroscopy: methods
000022160 650_2 $$2MeSH$$aXanthine: chemistry
000022160 650_7 $$00$$2NLM Chemicals$$aGases
000022160 650_7 $$058-08-2$$2NLM Chemicals$$aCaffeine
000022160 650_7 $$068-94-0$$2NLM Chemicals$$aHypoxanthine
000022160 650_7 $$069-89-6$$2NLM Chemicals$$aXanthine
000022160 650_7 $$07440-44-0$$2NLM Chemicals$$aCarbon
000022160 650_7 $$07727-37-9$$2NLM Chemicals$$aNitrogen
000022160 650_7 $$07782-44-7$$2NLM Chemicals$$aOxygen
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000022160 7001_ $$0P:(DE-Juel1)VDB107718$$aFeyer, V.$$b1$$uFZJ
000022160 7001_ $$0P:(DE-HGF)0$$aRichter, R.$$b2
000022160 7001_ $$0P:(DE-HGF)0$$aMoise, A.$$b3
000022160 7001_ $$0P:(DE-HGF)0$$aCoreno, M.$$b4
000022160 7001_ $$0P:(DE-HGF)0$$aPrince, I.K.$$b5
000022160 7001_ $$0P:(DE-HGF)0$$aZaytseva, I.L.$$b6
000022160 7001_ $$0P:(DE-HGF)0$$aMoskovskaya, T.E.$$b7
000022160 7001_ $$0P:(DE-HGF)0$$aSoshnikov, D. Y.$$b8
000022160 7001_ $$0P:(DE-Juel1)VDB107728$$aTrofimov, A. B.$$b9$$uFZJ
000022160 773__ $$0PERI:(DE-600)1473050-9$$a10.1021/jp300459p$$gVol. 116, p. 5653 - 5664$$p5653 - 5664$$q116<5653 - 5664$$tThe @journal of chemical physics$$v116$$x0021-9606$$y2012
000022160 8567_ $$uhttp://dx.doi.org/10.1021/jp300459p
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