Oral Presentation The 35th Biennial Conference of the Society of Crystallographers in Australia and New Zealand 2024 (Crystal 35)

Predicting Crystal Growth from Solution via Intermolecular Interactions (109077)

Peter R Spackman 1 , Julian D Gale 1 , Alvin J Walisinghe 1
  1. Curtin University, Victoria Park, WA, Australia

Accurate and fast models for intermolecular interactions provide quantitative insight into crystal packing, but their value can extend beyond neighbouring interactions into the prediction of lattice energies [1], and when combined with
solvation models yield sensible estimates for

solubilities for crystals in different solvents. We present a new and improved CrystalExplorer interaction energy model [2-5], and its application for predicting lattice energies, solubilities, surface energies and energies for crystal growth from solution

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  3. [3] Mackenzie, C. F. et al. IUCrJ, 4, 575–587 (2017)
  4. [4] Spackman, P. R. et al. IUCrJ. 10, 754–765 (2023)
  5. [5] Spackman, P. R. et al. Chem. Sci. 14, 7192-7207 (2023)