Crystal structure, quantum mechanical investigation, IR and NMR spectroscopy of two new organic salts: (C8H12NO)center dot[NO3] (I) and (C8H14N4)center dot[ClO4](2) (II)

Bayar I.; Khedhiri L.; Soudani S.; Lefebvre F.; Pereira da Silva P. S.; Ben Nasr C.

首页> 外文期刊>Journal of Molecular Structure >Crystal structure, quantum mechanical investigation, IR and NMR spectroscopy of two new organic salts: (C8H12NO)center dot[NO3] (I) and (C8H14N4)center dot[ClO4](2) (II)

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Crystal structure, quantum mechanical investigation, IR and NMR spectroscopy of two new organic salts: (C8H12NO)center dot[NO3] (I) and (C8H14N4)center dot[ClO4](2) (II)

机译：晶体结构，量子机械研究，两种新有机盐的IR和NMR光谱:( C8H12NO）中心点[NO3]（I）和（C8H14N4）中心点[CLO4]（2）（II）

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Two new organic-inorganic hybrid materials, 4-methoxybenzylammonium nitrate, (C8H12NO)center dot[NO3] (I), and 2-(1-piperazinyl)pyrimidinium bis(perchlorate), (C8H14N4)center dot[ClO4](2) (II), have been synthesized by an acid/base reaction at room temperature, their structures were determined by single crystal X-ray diffraction. Compound (I) crystallizes in the orthorhombic system and Pnma space group with a = 15.7908 (7), b = 6.8032 (3), c = 8.7091 (4) angstrom, V = 935.60 (7) angstrom(3) with Z = 4. Full-matrix least-squares refinement converged at R = 0.038 and wR(F-2) = 0.115. Compound (II) belongs to the monoclinic system, space group P2(1)/c with the following parameters: a = 10.798(2), b = 7330(1), c = 21.186(2) angstrom, beta = 120.641 (4)degrees, V = 1442.7 (3) angstrom(3) and Z = 4. The structure was refined to R = 0.044, wR(F-2) = 0.132.

机译：两种新的有机无机杂交材料，4-甲氧基苄基铵硝酸铵，（C8H12NO）中心点[NO3]（I）和2-（1-哌嗪基）嘧啶鎓双（高氯酸盐），（C8H14N4）中央点[CLO4]（2）（ii）通过室温下通过酸/碱反应合成，它们的结构通过单晶X射线衍射测定。化合物（I）在正交系统中结晶和具有A = 15.7908（7），B = 6.8032（3），C = 8.7091（4）埃，V = 935.60（7）埃（3），Z = 4 。全矩阵最小二乘细化在R = 0.038和WR（F-2）= 0.115时融合。化合物（II）属于单斜斜度系统，具有以下参数的空间组P2（1）/ c：A = 10.798（2），B = 7330（1），C = 21.186（2）埃，β= 120.641（4 ）Veacte，V = 1442.7（3）埃（3）和Z = 4。将结构精制至R = 0.044，WR（F-2）= 0.132。

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《Journal of Molecular Structure》 |2018年第2018期|共9页
作者
Bayar I.; Khedhiri L.; Soudani S.; Lefebvre F.; Pereira da Silva P. S.; Ben Nasr C.;
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作者单位

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

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

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

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

Univ Coimbra Dept Phys CFisUC P-3004516 Coimbra Portugal;

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

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正文语种 eng
中图分类分子结构;
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Single crystal X-ray diffraction analysis; Solid-state NMR; Hirshfeld surface; DFT calculations;

机译：单晶X射线衍射分析;固态NMR;HIRSHFELD表面;DFT计算;

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Crystal structure, quantum mechanical investigation, IR and NMR spectroscopy of two new organic salts: (C8H12NO)center dot[NO3] (I) and (C8H14N4)center dot[ClO4](2) (II)

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