Chemical Physics Letters, Vol.478, No.4-6, 206-210, 2009
Design and photophysical properties of a new molecule with a N-B-N linked chromophore
A new heterocyclic system, pyrido[6,5-a]boratriazine, has been designed with the aid of TD DFT (TDA) and other quantum mechanical calculations aiming at tunable UV-Vis-Near IR absorption and intense fluorescence, conveniently sensitive to the environment. Special emphasis has been put on solvent effects on the mentioned electronic transition energies and intensities. (C) 2009 Elsevier B. V. All rights reserved.