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(C3N6H7)2SbF5·H2O Exhibiting Strong Optical Anisotropy from the Optimal Arrangement of π-Conjugated (C3N6H7)+ Groups
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2022-08-31 , DOI: 10.1021/acs.inorgchem.2c02380
Yaoguo Shen 1 , Bo Chen 1 , Hao Chen 1 , Junhua Luo 2
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2022-08-31 , DOI: 10.1021/acs.inorgchem.2c02380
Yaoguo Shen 1 , Bo Chen 1 , Hao Chen 1 , Junhua Luo 2
Affiliation
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An antimony fluoride melamine birefringent crystal, (C3N6H7)2SbF5·H2O, was obtained by introducing the π-conjugated delocalized melamine and antimony trifluoride via a simple aqueous solution evaporation method. It features one-dimensional parallel [C3N6H7]∞ chains further connected by hydrogen bonds originated from [SbF5]2– groups with lone pairs. The experimental optical band gap (4.74 eV) allows it to be used in the ultraviolet region. The first-principles calculations suggest that (C3N6H7)2SbF5·H2O exhibits a large birefringence (∼0.38@550 nm), which is twice larger than that of the commercial CaCO3 crystal. Therefore, introducing the fluoride into π-conjugated melamine may be a good tactic to obtain birefringent crystals with large optical anisotropy.
中文翻译：
(C3N6H7)2SbF5·H2O 从 π 共轭 (C3N6H7)+ 基团的最佳排列中表现出强烈的光学各向异性
采用简单的水溶液蒸发法，引入π共轭离域三聚氰胺和三氟化锑，得到氟化锑三聚氰胺双折射晶体(C 3 N 6 H 7 ) 2 SbF 5 ·H 2 O。它具有一维平行的[C 3 N 6 H 7 ] ∞链，进一步通过氢键连接，这些氢键来源于具有孤对电子的[SbF 5 ] 2-基团。实验光学带隙 (4.74 eV) 使其可用于紫外区域。第一性原理计算表明（C 3 N 6H 7 ) 2 SbF 5 ·H 2 O 表现出较大的双折射（~0.38@550 nm），是商业CaCO 3晶体的两倍。因此，将氟化物引入π-共轭三聚氰胺可能是获得具有大光学各向异性的双折射晶体的良好策略。
更新日期：2022-08-31
中文翻译：
(C3N6H7)2SbF5·H2O 从 π 共轭 (C3N6H7)+ 基团的最佳排列中表现出强烈的光学各向异性
采用简单的水溶液蒸发法，引入π共轭离域三聚氰胺和三氟化锑，得到氟化锑三聚氰胺双折射晶体(C 3 N 6 H 7 ) 2 SbF 5 ·H 2 O。它具有一维平行的[C 3 N 6 H 7 ] ∞链，进一步通过氢键连接，这些氢键来源于具有孤对电子的[SbF 5 ] 2-基团。实验光学带隙 (4.74 eV) 使其可用于紫外区域。第一性原理计算表明（C 3 N 6H 7 ) 2 SbF 5 ·H 2 O 表现出较大的双折射（~0.38@550 nm），是商业CaCO 3晶体的两倍。因此，将氟化物引入π-共轭三聚氰胺可能是获得具有大光学各向异性的双折射晶体的良好策略。
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