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000020195 0247_ $$2DOI$$a10.1021/jp112126a
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000020195 084__ $$2WoS$$aChemistry, Physical
000020195 1001_ $$0P:(DE-HGF)0$$aSchreier, W.J.$$b0
000020195 245__ $$aVibrational Spectra of the Ground and the Singlet Excited pi pi* State of 6,7-Dimethyl-8-ribityllamazine
000020195 260__ $$aWashington, DC$$bSoc.$$c2011
000020195 300__ $$a3689-3697
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000020195 440_0 $$03694$$aJournal of Physical Chemistry B$$v115$$x1520-6106$$y13
000020195 500__ $$aThe 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.
000020195 520__ $$a6,7-Dimethyl-8-ribityllumazine serves as fluorophore in lumazine proteins (LumP) of luminescent bacteria. The molecule exhibits several characteristic vibrational absorption bands between 1300 and 1750 cm(-1) in its electronic ground state. The IR-absorption pattern of the singlet excited ππ* state was monitored via ultrafast infrared spectroscopy after photoexcitation at 404 nm. The comparison of experimentally observed band shifts for a number of isotopologues allows for a clear assignment of several absorption bands--most importantly the two carbonyl bands. This assignment is confirmed by normal-mode calculations by means of either density functional theory (DFT) calculations for the ground state or the configuration interaction singles (CIS) method for the excited singlet state. A good agreement between experiment and calculation is obtained for models including explicitly a first solvation shell. The results provide a basis for further investigations of lumazine protein and demonstrate the necessity of proper accounting for explicit hydrogen bonding in case of strongly polar molecular systems.
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000020195 650_2 $$2MeSH$$aHydrogen Bonding
000020195 650_2 $$2MeSH$$aPteridines: chemistry
000020195 650_2 $$2MeSH$$aQuantum Theory
000020195 650_2 $$2MeSH$$aSolvents: chemistry
000020195 650_2 $$2MeSH$$aSpectrophotometry, Infrared
000020195 650_2 $$2MeSH$$aVibration
000020195 650_7 $$00$$2NLM Chemicals$$aPteridines
000020195 650_7 $$00$$2NLM Chemicals$$aSolvents
000020195 650_7 $$0487-21-8$$2NLM Chemicals$$alumazine
000020195 650_7 $$05118-16-1$$2NLM Chemicals$$a6,7-dimethyl-8-ribityllumazine
000020195 650_7 $$2WoSType$$aJ
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000020195 7001_ $$0P:(DE-HGF)0$$aPugliesi, I.$$b1
000020195 7001_ $$0P:(DE-HGF)0$$aKoller, F.O.$$b2
000020195 7001_ $$0P:(DE-Juel1)138266$$aSchrader, T.E.$$b3$$uFZJ
000020195 7001_ $$0P:(DE-HGF)0$$aZinth, W.$$b4
000020195 7001_ $$0P:(DE-HGF)0$$aBrauun, M.$$b5
000020195 7001_ $$0P:(DE-HGF)0$$aKacprzak, S.$$b6
000020195 7001_ $$0P:(DE-HGF)0$$aWeber, S.$$b7
000020195 7001_ $$0P:(DE-HGF)0$$aRoemisch-Margl, W.$$b8
000020195 7001_ $$0P:(DE-HGF)0$$aBacher, A.$$b9
000020195 7001_ $$0P:(DE-HGF)0$$aIllarionov, B.$$b10
000020195 7001_ $$0P:(DE-HGF)0$$aFischer, M.$$b11
000020195 773__ $$0PERI:(DE-600)2006039-7$$a10.1021/jp112126a$$gVol. 115, p. 3689-3697$$p3689-3697$$q115<3689-3697$$tThe @journal of physical chemistry <Washington, DC> / B$$v115$$x1520-6106$$y2011
000020195 8567_ $$uhttp://dx.doi.org/10.1021/jp112126a
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