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

• Published in: Physical chemistry chemical physics : PCCP 2020-10, Vol.22 (38), p.21928-21937
• Main Authors: Yi, Xiu-Guang, Wang, Yin-Feng, Qin, Tian, Liu, Xue-Xia, Jiang, Shu-Ling, Huang, Jiangen, Yang, Kai, Li, Jia, Li, Zhi-Ru
• Format: Article
• Language: English
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/d0cp03113e

A novel intra-molecular self-redox switch, Li 3 N 3 Mg, 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 3 rings. And subsequently, an interesting intra-molecular self-redox from Li 3 2+ N 3 3− Mg + to Li 3 + N 3 3− Mg 2+ accompanying the large different electronic static first hyperpolarizability ( β e 0 ) is exhibited. The increase of the β e 0 value constitutes an order of magnitude improvement from Li 3 2+ N 3 3− Mg + (34 986 a.u.) to Li 3 + N 3 3− Mg 2+ (101 225 a.u.), which indicates that Li 3 N 3 Mg is a good candidate for a self-redox NLO molecular switch. Electric field induced intramolecular self-redox from Li 3 2+ N 3 3− Mg + to Li 3 + N 3 3− Mg 2+ indicates Li 3 N 3 Mg to be a candidate for intra-molecular self-redox NLO switches.