Optical spectrum of proflavine and its ions

TL;DR

This study calculates the visible and near UV spectra of proflavine and its ions using density functional methods, identifying characteristic lines that could aid in astrophysical and biological detection.

Contribution

It provides the first detailed spectral analysis of proflavine and its ions in vacuum using advanced computational methods, highlighting potential astrophysical and biological applications.

Findings

Good agreement between different computational methods.

Identification of characteristic UV lines for detection.

Potential use in astrophysical and biological contexts.

Abstract

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.