Semi-empirical Calculations on Lumiflavin Regarding Electronic Structure and Spectra.

13C‐NMR. Study on Isoalloxazine and Alloxazine Derivatives

“…Furthermore, selective deuteriation of IV at position 9 results in a large decrease of the intensity and a small shift of the signal at 1 15.7 ppm, as expected for the resonance of C (9). Similarly, selective deuteriation of CH3-C(8) in IV confirmes the attribution of the resonance at 21.6 ppm to CHeC (8).…”

“…Unfortunately only calculations on isoalloxazines, but not on alloxazines have been published [9] [lo]. Comparing our data with n-electron density calculations published by Grabe [9] and Fox et al [lo] little correlation is found. This is in contrast to results where the calculated n-density correlates well with experimental NMR.…”

Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative

“…*-type transitions. [14][15][16][17][18] The first two transitions have been well reproduced even at the semiempirical level of theory, 14 whereas agreement between experiments and theoretical calculations has been very poor for the latter two peaks in the UV-vis region. Recently, Grimme and coworkers reported the electronic spectrum of lumiflavin using various theoretical methods such as CIS, time-dependent density functional theory (TDDFT), and DFT/MRCI.…”

“…Grabe has applied the Pariser-ParrPople (PPP) method to both the oxidized and reduced forms of lumiflavin. 15 However, the level of theory may not be sufficient to provide a reliable interpretation. As far as we know, there have been no theoretical studies that go beyond the semiempirical level reported to date on reduced flavin.…”

Review - Flavins as photoreceptors of blue light and their spectroscopic properties

“…Their absorption, fluorescence, fluorescence excitation, phosphorescence and polarization spectra have been many times measured and their photophysical properties like emission anisotropy, solvatochromism and temperature effect on absorption and luminescence spectra, vibronic structure and intersystem crossing have been elaborated (Beinert, 1960;Kozioł, 1966Kozioł, , 1969Song, 1971;ScolaNagelschneider& Hemmerich 1972, Siódmiak & Frąckowiak, 1972Song et al, 1972;Sun et al 1972, Müller et al, 1973Visser, Ommen, Ark, Müller & Voors;, 1974;Drabent & Białłowicz, 1976;Drabent, 1977;Heelis, Parsons B, Phillips & McKellar, 1978;Heelis 1982;Bystra & Drabent 1982;Bystra, Drabent & Szubiakowska, 1983;Drabent & Laczko, 1984;Grajek, Drabent, Żurkowska .& Bojarski 1984;1986;Grajek, Żurkowska, Bojarski P., Kukliński, Smyk, Drabent & Bojarski C 1998;Grajek, 2003;Grajek, 2007).…”