Nitrosubstituted aromatic molecules as universal nucleobases: Computational analysis of stacking interactions

The MP2 stacking interactions between a series of nitrosubstituted rings (3-nitropyrrole (3NP), 5-nitroindole (5NI), 4-nitropyrazole (4NPZ) and 4-nitroimidazole (4NIZ)) and the natural nucleobases were investigated in the present work. The graphical abstract depicts the structure of the four nitrosubstituted rings considered, and provides a picture of the dimer with the maximum calculated stacking interaction.