A condensed thiadiazolo-pyrimidine as a new efficient fluorophore. Theoretical and experimental investigation of the electronic spectra and photophysics

Abstract

A recently synthesized condensed thiadiazolo-pyrimidine (MTP) has been found to exhibit a very intense fluorescence emission in aprotic solvents. The origins of such an unusual property for a compound containing many different heteroatoms (four nitrogens, two sulphurs and one oxygen) have been investigated by a combined theoretical and experimental approach. The nature and peculiarity of the MTP chromophore have been analysed using both computed electron densities and crystallographic data from the literature. The singlet and triplet spectra have been measured and calculated, and a good agreement has been found between the two sets of results. On this basis, we have attempted to interpret the rather peculiar photophysical behaviour of MTP