Optical spectrum of proflavine and its ions

Details Optical spectrum of proflavine and its ions Optical spectrum of proflavine and its ions

2010-05-06

arxiv.org/abs/1005.1044v1

Chemical Physics Letters 493, 33 (2010)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1016/j.cplett.2010.05.003

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.

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