Chemical shift assignment of mono- and di-bromo triimidazo[1,2-a:1',2'-c:1”,2”-e][1,3,5] triazine derivatives by DFT/NMR integrated approach

: Mono- and di-bromo derivatives of triimidazo[1,2-a:1',2'-c:1″,2″-e][1,3,5]triazine have been proposed as new organic molecules presenting a very rich and complex photophysical behavior. Thus, we afforded the correct chemical shift assignment by integrating the experimental data with DFT calculation of NMR parameters. Our findings lay foundation for a structural reference in the organic synthesis and characterization of new congeners of this intriguing class of molecules.