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

作　　者：GUO Feng BI Caifeng FAN Yuhua WANG Aidong XU Jiakun ZHANG Xia 

机构地区：[1]Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, Ocean University of China, Qingdao 266100, P. R. China

出　　处：《Journal of Ocean University of China》2008年第2期166-170,共5页中国海洋大学学报（英文版）

摘　　要：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.N-(2-hydroxy-1-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.

关 键 词：Schiff base crystal structure density functional theory geometry-optimization 

分 类 号：O7[理学—晶体学]