Synthesis and Structure Investigation of a Novel 3-Dimensional Potassium Supermolecular Compound Based on 2,4-Dinitro Resorcinol
A novel 3-dimensional potassium supermolecular compound [K(HDNR)(H2DNR)(H20)], (H2DNR 2,4-dinitro resorcinol) was synthesized and characterized by elemental analysis and FT-IR spectroscopy. The crystal structure investigated by X-ray single crystal diffraction shows that [K(HDNR)(HzDNR)(H20)],, crys...
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Published in | Chinese journal of chemistry Vol. 29; no. 5; pp. 913 - 918 |
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Main Author | |
Format | Journal Article |
Language | English |
Published |
Weinheim
WILEY-VCH Verlag
01.05.2011
WILEY‐VCH Verlag Wiley Subscription Services, Inc |
Subjects | |
Online Access | Get full text |
ISSN | 1001-604X 1614-7065 |
DOI | 10.1002/cjoc.201190188 |
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Summary: | A novel 3-dimensional potassium supermolecular compound [K(HDNR)(H2DNR)(H20)], (H2DNR 2,4-dinitro resorcinol) was synthesized and characterized by elemental analysis and FT-IR spectroscopy. The crystal structure investigated by X-ray single crystal diffraction shows that [K(HDNR)(HzDNR)(H20)],, crystallizes with a monoclinic unit cell in the space group P2(1)/c with unit cell dimensions of a= 17.648(5) A, b= 12.527(3) A, c= 7.735(2) A, β=94.33(2)°, V= 1705.00(73) A3, Z=4. The structure was refined to the final R=0.0670 and wR= 0.0722 for 2022 observed reflections with 1〉2σ(/). In the compound, potassium cation is assembled into one-dimensional chains along c-axis through oxygen atoms from water molecules, and the chains were connected by the bridged HDNR- anions to form a two-dimensional net structure. The two-dimensional nets constructed a three-dimensional supramolecular architecture via intermolecular hydrogen bonds and N--O…π interaction. Density functional theory (DFT) B3LYP was employed to optimize the structure and calculate energies for three tautomers of HDNR univalent anion. Three stable tautomers were located. It was found that the structure (I) with O(1) losing hydrogen atom is more stable than the structure (II) also with O(1) losing hydrogen atom and the structure (III) with O(4) losing hydrogen atom. |
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Bibliography: | A novel 3-dimensional potassium supermolecular compound [K(HDNR)(H2DNR)(H20)], (H2DNR 2,4-dinitro resorcinol) was synthesized and characterized by elemental analysis and FT-IR spectroscopy. The crystal structure investigated by X-ray single crystal diffraction shows that [K(HDNR)(HzDNR)(H20)],, crystallizes with a monoclinic unit cell in the space group P2(1)/c with unit cell dimensions of a= 17.648(5) A, b= 12.527(3) A, c= 7.735(2) A, β=94.33(2)°, V= 1705.00(73) A3, Z=4. The structure was refined to the final R=0.0670 and wR= 0.0722 for 2022 observed reflections with 1〉2σ(/). In the compound, potassium cation is assembled into one-dimensional chains along c-axis through oxygen atoms from water molecules, and the chains were connected by the bridged HDNR- anions to form a two-dimensional net structure. The two-dimensional nets constructed a three-dimensional supramolecular architecture via intermolecular hydrogen bonds and N--O…π interaction. Density functional theory (DFT) B3LYP was employed to optimize the structure and calculate energies for three tautomers of HDNR univalent anion. Three stable tautomers were located. It was found that the structure (I) with O(1) losing hydrogen atom is more stable than the structure (II) also with O(1) losing hydrogen atom and the structure (III) with O(4) losing hydrogen atom. 31-1547/O6 Zhang Jianguo, Li Zhimin, Liu Junwei,Zhang Tonglai,Niu Xiaoqing,Chen Chunchun, Yang Li, Yu Kaibei( State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China) potassium sunermolecular compound. 2.4-dinitro resorcinol, crystal structure, densitv functional theory ArticleID:CJOC201190188 the National Natural Science Foundation of China - No. 20471008 the Project of State Key Laboratory of Science and Technology - No. YBKT10-03 istex:18FFC26133CF29932A82749A91CAC8FE0EDB6953 ark:/67375/WNG-8LVWF33B-4 the Program for New Century Excellent Talents in University - No. NCET-09-0051 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14 |
ISSN: | 1001-604X 1614-7065 |
DOI: | 10.1002/cjoc.201190188 |