[C(NH<sub>2</sub>)<sub>2</sub>NHNO<sub>2</sub>][C(NH<sub>2</sub>)<sub>3</sub>](NO<sub>3</sub>)<sub>2</sub>: A Mixed Organic Cationic Hybrid Nitrate with an Unprecedented Nonlinear-Optical-Active Unit
Dong Yan, Mengmeng Ren, Qian Liu, Fei‐Fei Mao, Yu Ma, Ru‐Ling Tang, Hongbo Huang, Bingbing Zhang, Xiu‐Du Zhang, Shu‐Fang Li
Abstract
We herein report a mixed organic cationic hybrid nitrate, namely, [C(NH 2 ) 2 NHNO 2 ][C(NH 2 ) 3 ](NO 3 ) 2 ( 1 ). It was successfully achieved via combining three different planar groups: [(C(NH 2 ) 2 NHNO 2 ] +, C(NH 2 ) 3 +, and NO 3 – . First-principles calculations confirm that the [(C(NH 2 ) 2 NHNO 2 ] + group is an excellent cationic nonlinear-optical (NLO)-active unit. The title compound exhibits a moderate second-harmonic-generation (SHG) response (1.5 × KDP), a wide band gap (3.58 eV), and a suitable birefringence of 0.071 at 550 nm. Theoretical calculations indicate that the synergy effect between the [(C(NH 2 ) 2 NHNO 2 ] + and C(NH 2 ) 3 + groups dominates the SHG process.