In this work, we present new structures for both the uracil dimer anion (U2-) and trimer anion (U3-) calculated at the MP2/6-31++G** level of theory. In these systems, the excess electron is localized at only one uracil unit in a π-state and that molecule shows some off-plane distortion leading to higher anion stabilization. In both structures excess electron attachment leads to the formation of a stable covalent anion, with electron affinity values of 0.25, 0.05 eV for U2 and U3, respectively. Experimental implications in relation to the calculated data are also discussed.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry