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预测,形态学和机械性质的帕拉塞他的多态
1Centre for Theoretical and Computational Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, United Kingdom.
Journal of the American Chemical Society
|July 18, 2001
概括
研究人员预测了类醇 (乙氨基) 的晶体结构,确定了稳定的形式和许多可行的多态形态. 弹性特性和生长形态学有助于缩小未表征形式的候选人.
科学领域:
- 固态化学 固态化学
- 材料科学是一种材料科学.
- 计算化学是一种计算化学.
背景情况:
- 类醇 (乙氨基) 存在于多种晶体形式 (多态).
- 已知的多态包括一种稳定的形式和一种具有有利平板电脑化特性的转移稳定的形式.
- 此外,还报告了一种不具特征的转移性多态青醇.
研究的目的:
- 使用格子能量最小化系统地预测帕拉塞他的潜在晶体结构.
- 确定区分实验相关多态与假设结构的标准.
- 为了研究未经表征的帕拉塞他多态的候选者.
主要方法:
- 使用格子能量最小化进行晶体结构预测.
- 通过二次导数分析估计弹性特性.
- 使用附着能量模型评估蒸汽生长形态.
主要成果:
- 稳定的单临床青醇多态被确定为全球格子能量最小值.
- 预测了十多个可行的能量假设的晶体结构.
- 弹性特性和生长形态计算显示出与已知的多态体的实验数据相符的合理一致.
- 由于增长率低或机械稳定性差,一些预测的结构被认为不太可能.
结论:
- 计算方法可以有效地预测帕拉塞他多态.
- 结合诸如弹性和形态等物理性质,有助于过假设结构.
- 该研究确定了非特征性胺醇多态体的潜在候选者,需要进一步调查.
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