화학공학소재연구정보센터
Chemical Physics Letters, Vol.493, No.1-3, 33-36, 2010
Optical spectrum of proflavine and its ions
Motivated by possible astrophysical and biological applications we calculate visible and near UV spectral lines of proflavine (C13H11N3, 3,6-diaminoacridine) in vacuum, as well as its anion, cation, and dication. The pseudopotential density functional and time-dependent density functional methods are used. We find a good agreement in spectral line positions calculated by two real-time propagation methods and the Lanczos chain method. Spectra of proflavine and its ions show characteristic UV lines which are good candidates for a detection of these molecules in interstellar space and various biological processes. (C) 2010 Elsevier B.V. All rights reserved.