Gavezzotti Angelo
Department of Structural Chemistry and Faculty of Pharmacy, The University of Milano, Italy.
J Pharm Sci. 2007 Sep;96(9):2232-41. doi: 10.1002/jps.20870.
In a survey of some structural and energetic aspects of crystal polymorphism, definitions are proposed, and a method for generating an unequivocal fingerprint of the cohesive pattern of an organic crystal structure is presented. The method identifies the electronic nature of molecule-molecule interactions in crystals, and its application requires a minimal training in basic crystallography and molecular modeling. The analysis suggests that thermodynamic and physical properties of polymorphs of organic crystals are quite often very similar, and sometimes depend on morphology as well as on crystal structure. It is also suggested that real polymorphism should be distinguished from the many defective or modulated structural variations often appearing in the crystallization of weakly bound molecular materials.
在一项关于晶体多晶型的一些结构和能量方面的调查中,提出了定义,并给出了一种生成有机晶体结构内聚模式明确指纹图谱的方法。该方法可识别晶体中分子间相互作用的电子性质,其应用仅需对基础晶体学和分子建模进行最少的培训。分析表明,有机晶体多晶型的热力学和物理性质通常非常相似,有时还取决于形态以及晶体结构。还表明,应将真正的多晶型与弱结合分子材料结晶过程中经常出现的许多有缺陷或调制的结构变化区分开来。