Synthesis and characterization of two organic cation hydrogensulfates: 1(2,5-dimethylphenyl)piperazine-1,4-diium bis(hydrogensulfate) monohydrate (SI) and 1-(2,3-dimethylphenyl) piperazine-1,4-diium bis(hydrogensulfate) (SII)

Arbi M.; Khedhiri L.; Wojtas M.; Jeanneau E.; Lefebvre F.; Ben Nasr C.

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Synthesis and characterization of two organic cation hydrogensulfates: 1(2,5-dimethylphenyl)piperazine-1,4-diium bis(hydrogensulfate) monohydrate (SI) and 1-(2,3-dimethylphenyl) piperazine-1,4-diium bis(hydrogensulfate) (SII)

机译：两种有机阳离子氢盐的合成与表征：1（2,5-二甲基苯基）哌嗪-1,4-杜尼米双（氢硫酸氢盐）一水合物（Si）和1-（2,3-二甲基苯基）哌嗪-1,4-杜米（氢硫酸盐）（SII）

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Treatment of 1-(2,5-dimethylphenyl)piperazine and 1-(2,3-dimethylphenyl)piperazine with H2SO4 in 2:1 molar ratio at RT affords the corresponding sulfate salts [C12H20N2][HSO4]2 (center dot) H2O (SI) and [C12H20N2] [HSO4]2 (SII). These compounds have been characterized by X-ray diffraction, thermal analysis and spectroscopic investigations (IR and NMR). In the atomic arrangement of (SI) the HSO4- anions are associated by pairs linked to the water molecules forming corrugated ribbons, while in the (SII) structure, the pairs of the HSO4- anions form corrugated chains. Solid-state C-13 and N-15 CP-MAS NMR spectroscopies are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. NMR peaks were attributed with the aid of DFT calculations. The electronic properties such as HOMO and LUMO energies were determined. (C) 2017 Elsevier B.V. All rights reserved.

机译：在室温下，用H 2 SO 4处理1-（2,5-二甲基苯基）哌嗪和1-（2,3-二甲基苯基）哌嗪，其2：1摩尔比在室温下得到相应的硫酸盐盐[C12H20N2] [HSO4] 2（中心点）H2O （Si）和[C12H20N2] [HSO4] 2（SII）。这些化合物的特征在于X射线衍射，热分析和光谱研究（IR和NMR）。在（Si）的原子排列中，HSO4与与形成波纹状带的水分子的对相关，而在（SiI）结构中，HSO 4的对形成瓦楞链。固态C-13和N-15CP-MAS NMR光谱与X射线结构一致。通过红外光谱鉴定振动吸收带。 NMR峰值借助DFT计算归因于DFT计算。确定了诸如HOMO和LUMO Energies的电子性质。（c）2017年Elsevier B.V.保留所有权利。

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来源
《Journal of Molecular Structure》 |2017年第2017期|共13页
作者
Arbi M.; Khedhiri L.; Wojtas M.; Jeanneau E.; Lefebvre F.; Ben Nasr C.;
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作者单位

Univ Carthage Fac Sci Bizerte Lab Chim Mat Tunis 7021 Tunisia;

Univ Carthage Fac Sci Bizerte Lab Chim Mat Tunis 7021 Tunisia;

Univ Wroclaw Fac Chem 14 Joliot Curie PL-50383 Wroclaw Poland;

Univ Claude Bernard Lyon 1 Ctr Diffractometrie Henri Longchambon Villeurbanne France;

Ecole Super Chim Phys Elect Lab Chim Organometall Surface LCOMS F-69626 Villeurbanne France;

Univ Carthage Fac Sci Bizerte Lab Chim Mat Tunis 7021 Tunisia;

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正文语种 eng
中图分类分子结构;
关键词
X-ray diffraction; Crystal structure; CP-MAS NMR; Infrared spectroscopy; Thermal analysis;

机译：X射线衍射;晶体结构;CP-MAS NMR;红外光谱;热分析;

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1. Synthesis and characterization of two organic cation hydrogensulfates: 1(2,5-dimethylphenyl)piperazine-1,4-diium bis(hydrogensulfate) monohydrate (SI) and 1-(2,3-dimethylphenyl) piperazine-1,4-diium bis(hydrogensulfate) (SII) [J] . Arbi M., Khedhiri L., Wojtas M., Journal of Molecular Structure . 2017,第期

机译：两种有机阳离子氢盐的合成与表征：1（2,5-二甲基苯基）哌嗪-1,4-杜尼米双（氢硫酸氢盐）一水合物（Si）和1-（2,3-二甲基苯基）哌嗪-1,4-杜米（氢硫酸盐）（SII）
2. Bis[1-(2,3-dimethylphenyl)piperazine-1,4-diium] bis(oxonium) cyclohexaphosphate dihydrate [J] . Abid S., Al-Deyab S.S., Ameur I., Acta Crystallographica Section E: Crystallographic Communications . 2013,第7期

机译：双[1-（2,3-二甲基苯基）哌嗪-1,4-二]双（氧鎓）环六磷酸二水合物
3. Synthesis, growth, structural and optical studies of organic nonlinear optical material – Piperazine-1,4-diium bis 2,4,6-trinitrophenolate [J] . S. Suguna, D. Anbuselvi, D. Jayaraman, Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2014,第Null期

机译：有机非线性光学材料的合成，生长，结构和光学研究–哌嗪-1,4-二（2,4,6-三硝基酚）二盐
4. Copper complex of 5,6-bis(ethyl-nitroamino)-N'2,N'3-dihydroxypyrazine-2,3-bis-(carboximidamide): Synthesis, characterization and ignition studies [C] . Daniel Shem-Tov, Natan Petrutik, Maximilian H. H. Wurzenberger, Seminar on new trends in research of energetic materials . 2020

机译：5,6-双（乙基-硝基氨基）-N'2，N'3-二羟基吡嗪-2,3-双-（羧酰亚胺）的铜配合物：合成，表征和点火研究
5. Indane 2,5-diketopiperazine synthons as probes of solid, solution and gas phase supramolecular non-covalent associations: Synthesis, characterization, and analysis of indane amino acids, unnatural bis-amino esters, indane 2,5-diketopiperazines, and indane bis 2,5-diketopiperazines. [D] . Kloster, Robin A. 2003

机译：茚满2,5-二酮哌嗪合成子作为固相，溶液和气相超分子非共价键的探针：茚满氨基酸，非天然双氨基酯，茚满2,5-二酮哌嗪和茚满bis 2的合成，表征和分析，5-二酮哌嗪。
6. 1,4-Dimethylpiperazine-1,4-diium bis(hexafluorophosphate) dihydrate [O] . Su-Wen Sun 2015

机译：1,4-二甲基哌嗪-1,4-二氟双（六氟氟磷酸）二水合物
7. Bis[1-(2,3-dimethylphenyl)piperazine-1,4-diium] bis(oxonium) cyclohexaphosphate dihydrate [O] . Iness Ameur, Sonia Abid, Salem S Al-Deyab, 2013

机译：双[1-（2,3-二甲基苯基）哌嗪-1,4-二鎓]双（氧鎓）环己磷酸二氢盐

Synthesis and characterization of two organic cation hydrogensulfates: 1(2,5-dimethylphenyl)piperazine-1,4-diium bis(hydrogensulfate) monohydrate (SI) and 1-(2,3-dimethylphenyl) piperazine-1,4-diium bis(hydrogensulfate) (SII)

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