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Systematic coformer contribution to cocrystal stabilization: energy and packing trends

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Abstract

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.

Graphical abstract: Systematic coformer contribution to cocrystal stabilization: energy and packing trends

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Article information


Submitted
27 Feb 2020
Accepted
26 Mar 2020
First published
26 Mar 2020

CrystEngComm, 2020, Advance Article
Article type
Paper

Systematic coformer contribution to cocrystal stabilization: energy and packing trends

P. P. Mazzeo, S. Canossa, C. Carraro, P. Pelagatti and A. Bacchi, CrystEngComm, 2020, Advance Article , DOI: 10.1039/D0CE00291G

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