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Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative
Author(s) -
Choe YoongKee,
Nagase Shigeru,
Nishimoto Kichisuke
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20533
Subject(s) - chemistry , derivative (finance) , absorption spectroscopy , spectral line , density functional theory , computational chemistry , quantum mechanics , physics , financial economics , economics
Time‐dependent density functional theory has been applied to investigate the electronic absorption spectrum of oxidized and reduced lumiflavin and its derivative, 8‐NH 2 ‐lumiflavin. The calculations allow the authors to explain the origin of the difference in spectral features between oxidized and reduced states of lumiflavin. For the reduced lumiflavin, a reasonable assignment of the experimental spectrum has been made for the first time. Furthermore, the results obtained reveal that the NH 2 group plays a critical role in shaping the spectral features of 8‐NH 2 ‐lumiflavin, and offer a reasonable explanation for the spectral changes upon substituting the NH 2 group for the CH 3 group of lumiflavin. © 2007 Wiley Periodicals, Inc. J Comput Chem 28: 727–739, 2007