Superalkali-doped borazine and lithiated borazine complexes: diffuse excess electron and large first-hyperpolarizability.

A number of superalkali (M3O / M3S; M = Li, Na, K)-doped borazine and hexalithio borazine complexes are considered for the theoretical study of their electronic structure and quadratic polarizability. Electron-rich O/S atom of superalkali species remains very close to one boron atom of the ring through non-covalent interaction. The first-hyperpolarizability increases rather significantly upon superalkali doping. The chosen complexes possess diffuse excess electron which is located on the superpalkali moiety of borazine complexes and at the ring site of lithiated borazines. First-hyperpolarizability of M3O(S)@B3N3Li6 complexes are significantly larger than that of the corresponding M3O(S)@B3N3H6 complexes. The magnitude of first-hyperpolarizability of Li3S@B3N3Li6 is larger than that of Li3S@B3N3H6 by about three orders of magnitude.