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

J Comput Chem

Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), Centeral-2, Umezono 1-1-1, Tsukuba 305-8578, Japan.

Published: March 2007

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.

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http://dx.doi.org/10.1002/jcc.20533DOI Listing

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