Possibility of multi-conformational structure of mismatch DNA nucleobase in the presence of silver(I) ions

► The coordination geometry of U-U in the presence of AgI ions, which is unknown experimentally. ► Calculations indicated that there are multiple stable conformers of U-Ag2-U. ► The geometrical and electronic structures, IR, Raman and UV absorption spectra are presented. ► The effect of multiple conformers on spectra measured is discussed.