The geometry and electronic structure of (E)-N4Me4 (1) and the (E)-N4Me4H+ and the (E)- N4Me5+ cations was examined by a DFT approach. By using the B3LYP/6-31+ G (d, p) model we showed that the terminal nitrogen atoms in 1 are strongly basic, as evidenced by their highly negative NBO charges in comparison to the azo nitrogen atoms. Interestingly, protonation of 1 to form the (E)-N4Me4H+ cation does not result in significant changes in ...
