Role of the “Weakest Link‿in a Pressure-Driven Phase Transition of Two Polytypic Polymorphs

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• 作者：Ivan Kodrin ; Željka Soldin ; Christer B. Aakeröy ; Marijana Đaković
• 刊名：Crystal Growth & Design
• 出版年：2016
• 出版时间：April 6, 2016
• 年：2016
• 卷：16
• 期：4
• 页码：2040-2051
• 全文大小：650K
• ISSN：1528-7505

文摘

A detailed comparison of two polytypic polymorphs of bis-(2-aminopyrazine) di-iodocadmium(II), using a combination of theory and experiment, reveals how the relative stabilities of the two forms can be linked in a very precise manner to subtle differences in intermolecular interactions in the two structures. A versatile and practical workflow for examining closely related polymorphs is presented, and the physical properties of the two forms are rationalized against the details of the structural landscape that evolved during this investigation. The possible role of relatively weak hydrogen-bond interactions for promoting and facilitating polymorphic behavior in coordination complexes in general is examined further using theory and data mining.