Systematic coformer contribution to cocrystal stabilization: energy and packing trends,CrystEngComm

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Systematic coformer contribution to cocrystal stabilization: energy and packing trends
CrystEngComm ( IF 2.6 ) Pub Date : 2020-03-26 , DOI: 10.1039/d0ce00291g
Paolo P. Mazzeo _{1,

2,

3,

4,

5} , Stefano Canossa _{1,

2,

3,

4} , Claudia Carraro _{1,

2,

3,

4} , Paolo Pelagatti _{1,

2,

3,

4,

6} , Alessia Bacchi _{1,

2,

3,

4,

5}

Affiliation

Polycyclic aromatic compounds such as acridine and phenazine are popular molecular partners used in cocrystal synthesis. The intermolecular interactions occurring between coformers and their molecular partners dominate the cocrystal packing energy, but coformer self-interactions might participate with a constant non-negligible contribution to the overall packing energy stabilization. Two new acridine-based cocrystals have been mechanochemically synthesized, then fully characterized via DSC and SCXRD analyses. A statistical analysis in the CSD has been performed to evaluate the recurrent π–π stacking orientation of polycyclic coformers in all deposited acridine-based cocrystals, then extended to phenazine-base analogs. Packing energy calculations were performed on a selected cocrystal subset to quantify the contribution of the π–π interaction to the overall stabilization energy.

中文翻译：

系统共形成剂对共晶稳定的贡献：能量和堆积趋势

多环芳族化合物（如a啶和吩嗪）是共晶合成中常用的分子伴侣。共形成体与其分子伴侣之间发生的分子间相互作用主导着共晶体的堆积能，但共形成者的自相互作用可能对整体堆积能的稳定起恒定的不可忽略的作用。机械合成了两种新的idine啶基共晶体，然后通过DSC和SCXRD分析。在CSD中进行了统计分析，以评估在所有沉积的a啶基共晶体中多环共形成物的周期性π-π堆积方向，然后扩展至吩嗪基类似物。在选定的共晶子集上进行填充能计算，以量化π-π相互作用对整体稳定能的贡献。

更新日期：2020-04-24

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