物理化学学报 >> 2006, Vol. 22 >> Issue (09): 1071-1074.doi: 10.3866/PKU.WHXB20060907

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N-(1-萘基)-琥珀酰亚胺化合物晶体结构的理论预测

袁伟;李贺先;王颖;王国昌   

  1. (南开大学高分子化学研究所, 天津 300071)
  • 收稿日期:2006-03-06 修回日期:2006-04-04 发布日期:2006-09-04
  • 通讯作者: 王国昌 E-mail:gcwang@nankai.edu.cn

Theoretical Prediction of Crystal Structure of N-(1-naphthyl) Succinimide Compound

YUAN Wei;LI He-Xian;WANG Ying;WANG Guo-Chang   

  1. (Institute of Polymer Chemistry, Nankai University, Tianjin 300071, P. R. China)
  • Received:2006-03-06 Revised:2006-04-04 Published:2006-09-04
  • Contact: WANG Guo-Chang E-mail:gcwang@nankai.edu.cn

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摘要： 用Materials Studio软件对N-(1-萘基)-琥珀酰亚胺多晶粉末的X射线衍射数据进行衍射峰指标化、晶胞参数优化和空间群搜索等理论计算, 可以确定晶体结构所属的晶系和空间群, 并初步给出和多晶粉末衍射数据相近的晶胞参数; 在已确定空间群范围内, 以密度泛函理论计算得到的最低能量构象作为初始分子结构, 对N-(1-萘基)-琥珀酰亚胺多晶进行晶体结构理论预测, 给出一系列假定的晶胞参数, 从中可以找到和经上述计算给出的晶胞参数一致的晶体结构；对其进行晶胞参数优化后, 得到晶体结构具有和多晶粉末X射线衍射数据相近的衍射曲线, 并与已有的单晶数据相吻合.

关键词: 晶体结构理论预测, N-(1-萘基)-琥珀酰亚胺, 多晶粉末X射线衍射数据, 晶胞结构参数, 空间群

Abstract: The indexing for experimental X-ray diffraction powder patterns of polycrystalline sample was performed on N-(1-naphthyl)-succinimide compound by using Materials Studio software, and the important information on crystal system, space group, and crystal lattice parameters was provided via the powder refinement and space searching processes. The simulated X-ray diffraction pattern of the calculated crystal unit cell agrees with the experimental XRD powder data. The theoretical crystal prediction of structure using the minimum energy conformation obtained by density-functional theory calculation as the input molecular structure, can afford a series of the hypothetical crystal structures in P212121 space group. It can be found that the parameters of the crystal unit cell, agreeing with both the result from powder indexing calculation and the single-crystal data, have been obtained by the refinement against experimental powder X-ray diffraction data of the polycrystalline sample of N-(1-naphthyl)-succinimide.

Key words: Theoretical predictionof crystal structure, N-(1-naphthyl)-succinimide, Polycrystalline powder X-ray diffraction data, Crystal unit cell parameter, Space group