[C(NH2)2NHNO2][C(NH2)3](NO3)2: A Mixed Organic Cationic Hybrid Nitrate with an Unprecedented Nonlinear-Optical-Active Unit

Dong Yan; Meng-Meng Ren; Qian Liu; Fei-Fei Mao; Yu Ma; Ru-Ling Tang; Hongbo Huang; Bingbing Zhang; Xiu-Du Zhang; Shu-Fang Li

doi:10.1021/acs.inorgchem.3c00556

[C(NH₂)₂NHNO₂][C(NH₂)₃](NO₃)₂: A Mixed Organic Cationic Hybrid Nitrate with an Unprecedented Nonlinear-Optical-Active Unit

Inorg Chem. 2023 Mar 27;62(12):4757-4761. doi: 10.1021/acs.inorgchem.3c00556. Epub 2023 Mar 14.

Authors

Dong Yan^{1

2}, Meng-Meng Ren¹, Qian Liu¹, Fei-Fei Mao^{2

3}, Yu Ma², Ru-Ling Tang⁴, Hongbo Huang⁵, Bingbing Zhang⁵, Xiu-Du Zhang¹, Shu-Fang Li^{1

2}

Affiliations

¹ Key Laboratory of Functional Molecular Solids, Ministry of Education, College of Chemistry and Materials Science, Anhui Normal University, Wuhu, Anhui 241002, P. R. China.
² State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, P. R. China.
³ College of Science, Nanjing Agricultural University, Nanjing 210095, P. R. China.
⁴ School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, Jiangsu 225002, P. R. China.
⁵ College of Chemistry and Environmental Science, Hebei University, Baoding, Hebei 071002, China.

PMID: 36916671
DOI: 10.1021/acs.inorgchem.3c00556

Abstract

We herein report a mixed organic cationic hybrid nitrate, namely, [C(NH₂)₂NHNO₂][C(NH₂)₃](NO₃)₂ (1). It was successfully achieved via combining three different planar groups: [(C(NH₂)₂NHNO₂]⁺, C(NH₂)₃⁺, and NO₃^-. First-principles calculations confirm that the [(C(NH₂)₂NHNO₂]⁺ 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(NH₂)₂NHNO₂]⁺ and C(NH₂)₃⁺ groups dominates the SHG process.