guest ::
| Home > Publications database > X-Ray Spectroscopy of Heterocyclic Biochemicals: Xanthine, Hypoxanthine and Caffeine > print |
| Home > Publications database > X-Ray Spectroscopy of Heterocyclic Biochemicals: Xanthine, Hypoxanthine and Caffeine > print |
| 001 | 22160 | ||
| 005 | 20180210132708.0 | ||
| 024 | 7 | _ | |a pmid:22620864 |2 pmid |
| 024 | 7 | _ | |a 10.1021/jp300459p |2 DOI |
| 024 | 7 | _ | |a WOS:000305355900014 |2 WOS |
| 024 | 7 | _ | |a 2128/7508 |2 Handle |
| 037 | _ | _ | |a PreJuSER-22160 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 540 |
| 084 | _ | _ | |2 WoS |a Chemistry, Physical |
| 084 | _ | _ | |2 WoS |a Physics, Atomic, Molecular & Chemical |
| 100 | 1 | _ | |a Plekan, O. |b 0 |0 P:(DE-HGF)0 |
| 245 | _ | _ | |a X-Ray Spectroscopy of Heterocyclic Biochemicals: Xanthine, Hypoxanthine and Caffeine |
| 260 | _ | _ | |a Melville, NY |b American Institute of Physics |c 2012 |
| 300 | _ | _ | |a 5653 - 5664 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Journal of Chemical Physics |x 0021-9606 |0 3145 |y 23 |v 116 |
| 500 | _ | _ | |3 POF3_Assignment on 2016-02-29 |
| 500 | _ | _ | |a O.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. |
| 520 | _ | _ | |a The 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. |
| 536 | _ | _ | |a Grundlagen für zukünftige Informationstechnologien |c P42 |2 G:(DE-HGF) |0 G:(DE-Juel1)FUEK412 |x 0 |
| 588 | _ | _ | |a Dataset connected to Web of Science, Pubmed |
| 650 | _ | 2 | |2 MeSH |a Caffeine: chemistry |
| 650 | _ | 2 | |2 MeSH |a Carbon: chemistry |
| 650 | _ | 2 | |2 MeSH |a Gases |
| 650 | _ | 2 | |2 MeSH |a Hypoxanthine: chemistry |
| 650 | _ | 2 | |2 MeSH |a Models, Chemical |
| 650 | _ | 2 | |2 MeSH |a Molecular Structure |
| 650 | _ | 2 | |2 MeSH |a Nitrogen: chemistry |
| 650 | _ | 2 | |2 MeSH |a Oxygen: chemistry |
| 650 | _ | 2 | |2 MeSH |a Quantum Theory |
| 650 | _ | 2 | |2 MeSH |a Spectrometry, X-Ray Emission: methods |
| 650 | _ | 2 | |2 MeSH |a X-Ray Absorption Spectroscopy: methods |
| 650 | _ | 2 | |2 MeSH |a Xanthine: chemistry |
| 650 | _ | 7 | |0 0 |2 NLM Chemicals |a Gases |
| 650 | _ | 7 | |0 58-08-2 |2 NLM Chemicals |a Caffeine |
| 650 | _ | 7 | |0 68-94-0 |2 NLM Chemicals |a Hypoxanthine |
| 650 | _ | 7 | |0 69-89-6 |2 NLM Chemicals |a Xanthine |
| 650 | _ | 7 | |0 7440-44-0 |2 NLM Chemicals |a Carbon |
| 650 | _ | 7 | |0 7727-37-9 |2 NLM Chemicals |a Nitrogen |
| 650 | _ | 7 | |0 7782-44-7 |2 NLM Chemicals |a Oxygen |
| 650 | _ | 7 | |a J |2 WoSType |
| 700 | 1 | _ | |a Feyer, V. |b 1 |u FZJ |0 P:(DE-Juel1)VDB107718 |
| 700 | 1 | _ | |a Richter, R. |b 2 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Moise, A. |b 3 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Coreno, M. |b 4 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Prince, I.K. |b 5 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Zaytseva, I.L. |b 6 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Moskovskaya, T.E. |b 7 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Soshnikov, D. Y. |b 8 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Trofimov, A. B. |b 9 |u FZJ |0 P:(DE-Juel1)VDB107728 |
| 773 | _ | _ | |a 10.1021/jp300459p |g Vol. 116, p. 5653 - 5664 |p 5653 - 5664 |q 116<5653 - 5664 |0 PERI:(DE-600)1473050-9 |t The @journal of chemical physics |v 116 |y 2012 |x 0021-9606 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1021/jp300459p |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/22160/files/FZJ-22160.pdf |y Published under German "Allianz" Licensing conditions on 2012-05-23. Available in OpenAccess from 2012-05-23 |z Published final document. |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/22160/files/FZJ-22160.jpg?subformat=icon-1440 |x icon-1440 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/22160/files/FZJ-22160.jpg?subformat=icon-180 |x icon-180 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/22160/files/FZJ-22160.jpg?subformat=icon-640 |x icon-640 |
| 909 | C | O | |o oai:juser.fz-juelich.de:22160 |p openaire |p open_access |p driver |p VDB |p dnbdelivery |
| 913 | 1 | _ | |b Schlüsseltechnologien |k P42 |l Grundlagen für zukünftige Informationstechnologien (FIT) |1 G:(DE-HGF)POF2-420 |0 G:(DE-Juel1)FUEK412 |2 G:(DE-HGF)POF2-400 |v Grundlagen für zukünftige Informationstechnologien |x 0 |
| 913 | 2 | _ | |a DE-HGF |b Key Technologies |l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT) |1 G:(DE-HGF)POF3-520 |0 G:(DE-HGF)POF3-529H |2 G:(DE-HGF)POF3-500 |v Addenda |x 0 |
| 914 | 1 | _ | |y 2012 |
| 915 | _ | _ | |a JCR/ISI refereed |0 StatID:(DE-HGF)0010 |2 StatID |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0110 |2 StatID |b Science Citation Index |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0111 |2 StatID |b Science Citation Index Expanded |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Thomson Reuters Master Journal List |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0200 |2 StatID |b SCOPUS |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0310 |2 StatID |b NCBI Molecular Biology Database |
| 915 | _ | _ | |a Allianz-Lizenz / DFG |0 StatID:(DE-HGF)0400 |2 StatID |
| 915 | _ | _ | |a Nationallizenz |0 StatID:(DE-HGF)0420 |2 StatID |
| 915 | _ | _ | |a OpenAccess |0 StatID:(DE-HGF)0510 |2 StatID |
| 915 | _ | _ | |a Allianz-OA |0 StatID:(DE-HGF)0520 |2 StatID |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)1020 |2 StatID |b Current Contents - Social and Behavioral Sciences |
| 920 | 1 | _ | |k PGI-6 |l Elektronische Eigenschaften |g PGI |0 I:(DE-Juel1)PGI-6-20110106 |x 0 |
| 970 | _ | _ | |a VDB:(DE-Juel1)138466 |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a ConvertedRecord |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a I:(DE-Juel1)PGI-6-20110106 |
| 980 | _ | _ | |a UNRESTRICTED |
| 980 | _ | _ | |a JUWEL |
| 980 | _ | _ | |a FullTexts |
| 980 | 1 | _ | |a FullTexts |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|