(C4H6N3O)(HSO4): A Cytosinium Bisulfate with Large Birefringence and Moderate Second Harmonic Generation Effect Produced via Combining a Promising Planar Nonlinear Optical-Active Motif with a Tetrahedral Group

被引：4
|
作者：
Lv, Meng-Han [1 ]
Li, Shu-Fang [1 ,4 ]
Wang, Jing [1 ]
Wang, Jia-Xin [1 ]
Tang, Ru-Ling [2 ]
Huang, Hongbo [3 ]
Zhang, Bingbing [3 ]
Yan, Dong [1 ,4 ]
机构：
[1] Anhui Normal Univ, Coll Chem & Mat Sci, Key Lab Funct Mol Solids, Minist Educ, Wuhu 241002, Anhui, Peoples R China
[2] Yangzhou Univ, Sch Chem & Chem Engn, Yangzhou 225002, Jiangsu, Peoples R China
[3] Hebei Univ, Coll Chem & Environm Sci, Baoding 071002, Peoples R China
[4] Chinese Acad Sci, State Key Lab Struct Chem, Fujian Inst Res Struct Matter, Fuzhou 350002, Fujian, Peoples R China
来源：
INORGANIC CHEMISTRY | 2024年 / 63卷 / 24期
基金：
中国国家自然科学基金;
关键词：
SULFATE; SUBSTITUTION; FLUORIDE; IODATE; RB;
D O I：
10.1021/acs.inorgchem.4c01724
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Investigating novel nonlinear optical (NLO) active units serves as a valuable method for broadening the research landscape of NLO materials. This study showcases the potential of the cytosinium cation (C4H6N3O)(+) as a novel NLO-active motif through theoretical calculations. The title compound exhibited a wide band gap of 3.85 eV, along with a moderate second harmonic generation (SHG) response of 1.65 times that of KH2PO4 (KDP) and significant birefringence of 0.47. Its exceptional optical properties are primarily attributed to the synergy interaction between cations and anionic groups in the asymmetric unit.
引用
收藏
页码：10943 / 10948
页数：6
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