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相关概念视频

Determination of Crystal Structures01:29

Determination of Crystal Structures

111
In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
111
Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

Imperfections in Crystal Structure: Stoichiometric Point Defects

89
Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
89
Imperfections in Crystal Structure: Non-Stoichiometric Defects01:29

Imperfections in Crystal Structure: Non-Stoichiometric Defects

82
Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...
82

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相关实验视频

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对错误确定的共晶结构进行计算选.

Simona Chalupná1, Michal Hušák1, Jan Čejka1

  • 1Department of Solid State Chemistry, University of Chemistry and Technology Prague, Technicka 5, Prague, 166 28, Czechia.

Acta crystallographica Section B, Structural science, crystal engineering and materials
|February 26, 2025
PubMed
概括
此摘要是机器生成的。

计算方法现在可以可靠地区分制药盐与共晶,即使在复杂的情况下. 在药物配方中,建议使用r2SCAN功能来准确区分盐-同晶.

关键词:
在 DFT-DD 中使用.协同晶体 协同晶体 是一个同晶体结构的共晶体结构.盐 盐 盐 盐 盐 盐 盐 盐 盐验证验证验证验证验证验证验证验证验证验证验证验证

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科学领域:

  • 固态化学 固态化学
  • 计算材料科学 计算材料科学
  • 制药配方 制药配方 是一种制药配方.

背景情况:

  • 制药盐和共晶对于药物配方至关重要,但尽管结构上有很小的差异,监管区别却很重要.
  • 准确的区分对于药物开发和监管批准至关重要.
  • 之前基于DFT的方法显示出有前途,但在某些键长度方面存在局限性.

研究的目的:

  • 评估rSCAN功能对PBE功能在区分药品盐和共晶的好处.
  • 扩大计算数据集,并在更大规模上验证方法.
  • 在盐-共晶连续体中识别和调查具有挑战性的案例.

主要方法:

  • 使用各种函数 (PBE,rSCAN,r2SCAN,PBE0,PBE50) 的密度函数理论 (DFT) 计算.
  • 对键长度的分析,特别是O-H...N相互作用.
  • 通过单晶X射线衍射对模两可的结构进行实验验证.

主要成果:

  • 404个模型的扩展数据集证实了301个共同晶体,确定了87个盐-共同晶体连续形式,并标记了16个共同晶体作为潜在的盐.
  • 对七个有问题的结构进行实验调查,发现五个是真正的盐.
  • r2SCAN函数证明了O-H...N债券长于2.554 Å的可靠性,提供了准确性和效率的平衡.

结论:

  • 在医药固态分析中,推使用r2SCAN功能器进行准确和高效的盐-共晶分化.
  • 通过先进的功能增强的计算方法,可以显著帮助分类复杂的药物固体形式.
  • 这种方法有助于解决区分盐与共晶的模两可,这对于监管合规和药物开发至关重要.