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 inChinese journal of chemistry Vol. 29; no. 5; pp. 913 - 918
Main Author 张建国 李志敏 刘俊伟 张同来 牛晓庆 陈春淳 杨利 郁开北
Format Journal Article
LanguageEnglish
Published Weinheim WILEY-VCH Verlag 01.05.2011
WILEY‐VCH Verlag
Wiley Subscription Services, Inc
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ISSN1001-604X
1614-7065
DOI10.1002/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.
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