Electric field induced intra-molecular self-redox: superalkali LiNMg as a candidate for NLO molecular switches.

A novel intra-molecular self-redox switch, LiNMg, is constructed theoretically. Our investigation showed that a suitably oriented external electric field (OEEF) can drive a long-range excess electron transfer from Mg atoms to Li rings. And subsequently, an interesting intra-molecular self-redox from LiNMg to LiNMg accompanying the large different electronic static first hyperpolarizability (β) is exhibited. The increase of the β value constitutes an order of magnitude improvement from LiNMg (34 986 a.u.) to LiNMg (101 225 a.u.), which indicates that LiNMg is a good candidate for a self-redox NLO molecular switch.