Seminar: Crystal growth | January 12 | 11.00 a.m.-12.00 p.m. | Room 8.2.30
Paulo R. S. Salbego, Professor Adjunto, Núcleo de Química de Heterociclos (NUQUIMHE), Departamento de Engenharia e Tecnologia Ambiental (DETA), Universidade Federal de Santa Maria (UFSM)
Crystallization Mechanisms Proposals: New Parameters to Understand the Crystal Formation of Organic Molecules
Host: Jaime A. S. Coelho
The study of supramolecular architecture of novel materials based on different intermolecular interactions is of constant interest for chemists in several areas. In general, most investigations focus on the analysis of the different synthons and motifs observed to describe the crystal lattice.
In this context, our research group has been seeking new ways to propose crystallization mechanisms based on a retrocrystallization approach to contribute to this area of research. To consider the necessary information regarding all intermolecular interactions present in the crystal, a supramolecular cluster was proposed as demarcation. Based on the stabilization energy and contact area data, allied with solution NMR data, crystallization mechanisms have been proposed.
This kind of approach was designed to gain information on the main crystallization stages involved in the formation of the obtained crystal phase and to discuss dominant parameters (stabilization energy and contact area) in each proposed stage.
This concept has been applied to propose crystallization mechanisms of distinct crystalline phases, addressing self-assembly, polymorphism and solvate formation.[1–6] Additionally, the role of attractive and repulsive interactions in the stabilization of charged organic structures was evaluated using crystallization mechanism proposals.[7] Recently, the challenge relied in the development of new descriptors to assess similarity of supramolecular structures in organic crystals and to propose the origins of the supramolecular similarity.[8]
References
1. Cryst. Growth Des. 2019, 19, 1021–1030.
2. Cryst. Growth Des. 2021, 21, 5740–5751.
3. Eur. J. Org. Chem. 2019, 2019, 3451–3463.
4. CrystEngComm 2018, 20, 96–112.
5. CrystEngComm 2020, 22, 4094–4107.
6. Cryst. Growth Des. 2023, 23, 5548–5563.
7. CrystEngComm 2022, 24, 7039–7048.
8. CrystEngComm 2022, 24, 6600–6610.