Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals.
Maura MalińskaAleksandra KieliszekAnna E KoziołBarbara MirosławKrzysztof WoźniakPublished in: Acta crystallographica Section B, Structural science, crystal engineering and materials (2020)
Crystal morphology is a very important feature in many industrial applications. Tricyclic imides, derivatives of 10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with differing small hydrophobic groups (Me, Et), were studied and grouped based on Etter's rule. Using experimental X-ray studies, dimer energy calculations, framework analysis and periodic DFT-D calculations, it is shown that knowledge of the hydrogen-bond pattern can be used to determine the final crystal shape. Molecules forming a ring hydrogen-bond motif crystallize as plate crystals with the {100} facet as the slowest growing, whereas those molecules forming an infinite hydrogen-bond motif in the crystal structure crystallize as needles with the {101} facet having the largest surface area.
Keyphrases
- crystal structure
- density functional theory
- molecular dynamics
- ionic liquid
- molecular dynamics simulations
- room temperature
- healthcare
- machine learning
- solid state
- high resolution
- wastewater treatment
- heavy metals
- molecular docking
- deep learning
- monte carlo
- computed tomography
- klebsiella pneumoniae
- magnetic resonance imaging
- risk assessment
- magnetic resonance
- pseudomonas aeruginosa
- cystic fibrosis
- electron transfer