title: Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative.
abstract: 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.
authors.affiliation: 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. yoongkee-choe@aist.go.jp
authors.forename: Yoong-Kee
authors.initials: YK
authors.lastname: Choe
authors.forename: Shigeru
authors.initials: S
authors.lastname: Nagase
authors.forename: Kichisuke
authors.initials: K
authors.lastname: Nishimoto
mesh_terms: D019295:Computational Biology; D004583:Electrons; D005415:Flavins / Q000737:chemistry*; D007091:Image Processing, Computer-Assisted; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D010084:Oxidation-Reduction; D013053:Spectrophotometry
chemical_list: D005415:Flavins; C001922:lumiflavin