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Citation: CAO Duan-Lin, FENG Ya-Qing. Synthesis of p-Nitrocalix[8] arene and p-Nitrocalix[8] arene-HMX Supramolecular Complex[J]. Chinese Journal of Applied Chemistry, ;2008, 25(12): 1468-1473. shu

Synthesis of p-Nitrocalix[8] arene and p-Nitrocalix[8] arene-HMX Supramolecular Complex

CAO Duan-Lin ^a,b,, ,
FENG Ya-Qing ^a

1.
a School of Chemical Engineering, Tianjin University, Tianjin 300072;
2.
b School of Chemical Engineering and Environmental, North University of China, Taiyuan 030051

Corresponding author: CAO Duan-Lin,
Received Date: 24 November 2007
Available Online: 19 May 2008

p-Nitro-calix[8]arene was synthesized with p-t-butyl-calix[8]arene and paraform as starting materials.The complex characteristics of p-nitro-calix[8]arene and HMX in CHCl3 was studied by UV-visible spectroscopy.The optimized monomers and conformer of p-nitro-calix[8]arene with HMX have been obtained with quantum chemistry half-empirical AM1and ab initio HF/3-21G methods,respectively.The result reveals that the relative quantity ratio is 1:1.The intermolecular interaction energy of the supramolecular complex is 60.76 kJ/mol,indicating that hydrogen bond is formed between p-nitro-calix[8]arene and HMX.In the mean time,the changes of thermodynamic properties from the monomers to supermolecules with the temperature ranged from 288 to 408 K were obtained via the statistical thermodynamics by AM1 method.The stability equilibrium constant Kw of the supramolecular complex is decreased from 1.138×1012 at 288 K to 1.121×105 at 408 K.
- p-nitrocalix[8]arene,
- HMX,
- supramolecule,
- quantum chemistry
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