Structure and reactivity of Ben cycles (n = 3–12): A DFT study

In this paper, we present the electronic and structural study of Be3–Be12 cycles. In addition, a reactivity study of the Be3–Be8 structures toward Li+ was carried out, this cation receive electronic density from each cycle. We also evaluated the Be6 cycle as acceptor of electron density by placing one and two molecules of benzene. The natural bond orbital (NBO) analysis performed shows a clear evidence of those interactions in the six-membered beryllium cycle toward benzene molecules.