Synthesis and Structure Investigation of a Novel 3-Dimensional Potassium Supermolecular Compound Based on 2,4-Dinitro Resorcinol  

作　　者：张建国 李志敏 刘俊伟 张同来 牛晓庆 陈春淳 杨利 郁开北 

机构地区：[1]State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China

出　　处：《Chinese Journal of Chemistry》2011年第5期913-918,共6页中国化学（英文版）

基　　金：Project supported by the National Natural Science Foundation of China （No. 20471008）, the Project of State Key Laboratory of Science and Technology （No. YBKT10-03） and the Program for New Century Excellent Talents in University （No. NCET-09-0051）.

摘　　要：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.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.

关 键 词：potassium sunermolecular compound. 2.4-dinitro resorcinol crystal structure densitv functional theory 

分 类 号：O614.121[理学—无机化学] TQ563[理学—化学]