A theoretical and NMR experimental study of N1,N3-di(3-aminoacridin-6-yl)-isophthalamide and N2,N6-di(3-aminoacridin-6-yl)-2,6-dicarboxamide

Two bis-flavine derivatives linked by a 1,3-diamidobenzene and a 1,3-diamidopyridine have been prepared and their conformation determined by a combination of NMR experiments (1H and 13C) and DFT calculations including GIAO absolute shieldings. In the case of the pyridyl derivative, the conformation of minimum energy is stabilized by intramolecular hydrogen bonds.