Difluoro-boron-triaza-anthracene: a laser dye in the blue region. Theoretical simulation of alternative difluoro-boron-diaza-aromatic systems

The synthesis, photophysical and laser properties of a difluoro-boron-triaza-anthracene (BTAA) compound are analyzed in the present paper. The molecular structure of this dye is an anthracene-like core with N atoms at 4a, 9 and 10a positions where two of them (4a and 10a) are linked through a BF2-bridge group. This structure is reminiscent of aza-BODIPY dye with an s-indacene core, BODIPY being one of the most commonly used laser dye family in the Vis region. The main absorption and emission bands of the new dye are localized in the blue part of the Vis region of the electromagnetic radiation, a spectral region practically unexploited by the BODIPY chromophore. Moreover, the new dye presents a higher laser efficiency and photostability than other commercial laser dyes operating in the same spectral region. In order to look for new molecular structures with potential laser emission covering the whole Vis spectral region, the spectroscopic properties of other different chromophoric systems based on BF2-linking aromatic groups are theoretically simulated by quantum mechanical calculations.