A bi-dipole-bound dianion

The possibility of binding one and two excess electrons by a molecule with two polar ends, each of which is capable of binding one electron, is studied using electronic structure methods. In the case of the singly charged anion, we find, as expected, a pair of nearly degenerate 2Σg+ and 2Σu+ states. For the dianion, stable open-shell triplet and singlet electronic states are reported, both of which have one electron on each polar terminus. Numerical results are presented for the mono- and di-anions of (LiCN)2⋯HCCH⋯(NCLi)2, and our estimation of the vertical electronic stability of ((LiCN)2⋯HCCH⋯(NCLi)2)2− is 0.84 eV.