Home > Publications database > Vibrational Spectra of the Ground and the Singlet Excited pi pi* State of 6,7-Dimethyl-8-ribityllamazine > print

001     20195
005     20240619091941.0
024 7 _ |2 pmid
|a pmid:21410182
024 7 _ |2 DOI
|a 10.1021/jp112126a
024 7 _ |2 WOS
|a WOS:000288885700045
024 7 _ |2 MLZ
|a Schreier:20195
037 _ _ |a PreJuSER-20195
041 _ _ |a eng
082 _ _ |a 530
084 _ _ |2 WoS
|a Chemistry, Physical
100 1 _ |0 P:(DE-HGF)0
|a Schreier, W.J.
|b 0
245 _ _ |a Vibrational Spectra of the Ground and the Singlet Excited pi pi* State of 6,7-Dimethyl-8-ribityllamazine
260 _ _ |a Washington, DC
|b Soc.
|c 2011
300 _ _ |a 3689-3697
336 7 _ |a Journal Article
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336 7 _ |a Output Types/Journal article
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336 7 _ |a Journal Article
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336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a article
|2 DRIVER
440 _ 0 |0 3694
|a Journal of Physical Chemistry B
|v 115
|x 1520-6106
|y 13
500 _ _ |a The work was supported by the DFG-Cluster of Excellence: Munich-Centre for Advanced Photonics, by the Austrian Science Fund within the Special Research Program F16 (Advanced Light Sources), and by the SFB 749 (Dynamics and Intermediates of Molecular Transformations). A.B. gratefully acknowledges the Hans-Fischer-Gesellschaft. I.P. gratefully acknowledges Eberhard Riedle for continuous support, the Alexander von Humboldt Stiftung for funding, and the Leibniz-Rechenzentrum LRZ Munich for computing time and access to TURBOMOLE and Gaussian.
520 _ _ |a 6,7-Dimethyl-8-ribityllumazine serves as fluorophore in lumazine proteins (LumP) of luminescent bacteria. The molecule exhibits several characteristic vibrational absorption bands between 1300 and 1750 cm(-1) in its electronic ground state. The IR-absorption pattern of the singlet excited ππ* state was monitored via ultrafast infrared spectroscopy after photoexcitation at 404 nm. The comparison of experimentally observed band shifts for a number of isotopologues allows for a clear assignment of several absorption bands--most importantly the two carbonyl bands. This assignment is confirmed by normal-mode calculations by means of either density functional theory (DFT) calculations for the ground state or the configuration interaction singles (CIS) method for the excited singlet state. A good agreement between experiment and calculation is obtained for models including explicitly a first solvation shell. The results provide a basis for further investigations of lumazine protein and demonstrate the necessity of proper accounting for explicit hydrogen bonding in case of strongly polar molecular systems.
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588 _ _ |a Dataset connected to Web of Science, Pubmed
650 _ 2 |2 MeSH
|a Hydrogen Bonding
650 _ 2 |2 MeSH
|a Pteridines: chemistry
650 _ 2 |2 MeSH
|a Quantum Theory
650 _ 2 |2 MeSH
|a Solvents: chemistry
650 _ 2 |2 MeSH
|a Spectrophotometry, Infrared
650 _ 2 |2 MeSH
|a Vibration
650 _ 7 |0 0
|2 NLM Chemicals
|a Pteridines
650 _ 7 |0 0
|2 NLM Chemicals
|a Solvents
650 _ 7 |0 487-21-8
|2 NLM Chemicals
|a lumazine
650 _ 7 |0 5118-16-1
|2 NLM Chemicals
|a 6,7-dimethyl-8-ribityllumazine
650 _ 7 |2 WoSType
|a J
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700 1 _ |0 P:(DE-HGF)0
|a Pugliesi, I.
|b 1
700 1 _ |0 P:(DE-HGF)0
|a Koller, F.O.
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700 1 _ |0 P:(DE-Juel1)138266
|a Schrader, T.E.
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|a Zinth, W.
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700 1 _ |0 P:(DE-HGF)0
|a Brauun, M.
|b 5
700 1 _ |0 P:(DE-HGF)0
|a Kacprzak, S.
|b 6
700 1 _ |0 P:(DE-HGF)0
|a Weber, S.
|b 7
700 1 _ |0 P:(DE-HGF)0
|a Roemisch-Margl, W.
|b 8
700 1 _ |0 P:(DE-HGF)0
|a Bacher, A.
|b 9
700 1 _ |0 P:(DE-HGF)0
|a Illarionov, B.
|b 10
700 1 _ |0 P:(DE-HGF)0
|a Fischer, M.
|b 11
773 _ _ |0 PERI:(DE-600)2006039-7
|a 10.1021/jp112126a
|g Vol. 115, p. 3689-3697
|p 3689-3697
|q 115<3689-3697
|t The @journal of physical chemistry / B
|v 115
|x 1520-6106
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856 7 _ |u http://dx.doi.org/10.1021/jp112126a
909 C O |o oai:juser.fz-juelich.de:20195
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