Crystal Structure and Geometry-Optimization Study of N-（2-hydroxy-1-naphthaldene）-4-aminoantipyrine

N-（2-hydroxy-l-naphthaldene）-4-aminoantipyrine has been synthesized. The structure is determined by X-ray diffraction method and elemental analysis. The crystal system belongs to orthorhombic space group P（2）2（1）2（1）. The geometry has been ob- tained from the density functional theory （DFT） method a...

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Bibliographic Details
Published in:Journal of Ocean University of China 2008, Vol.7 (2), p.166-170
Main Author: GUO Feng BI Caifeng FAN Yuhua WANG Aidong XU Jiakun ZHANG Xia
Format: Article
Language:English
Subjects:
几何性质
密度函数
晶体结构
氨基安替比林
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Summary:N-（2-hydroxy-l-naphthaldene）-4-aminoantipyrine has been synthesized. The structure is determined by X-ray diffraction method and elemental analysis. The crystal system belongs to orthorhombic space group P（2）2（1）2（1）. The geometry has been ob- tained from the density functional theory （DFT） method and the B3LYP method employing the 6-31G^＊ basis sets. The calculated results propose that the latter is close to the experimental data. The structural parameters from the theory are close to those of the crystal and the calculated total energy of coordination is -31677.172 eV. The energy of HOMO and LUMO and the energy gap are 5.179 eV, -1.603 eV and 3.577 eV, respectively.
ISSN:1672-5182
1993-5021