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Pressure-frozen 1,2,3-trichloropropane
Marcin Podsiadło1, Andrzej Katrusiak
1Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland.
Acta Crystallographica. Section B, Structural Science
|November 17, 2006
Summary
This study determined the crystal structure of 1,2,3-trichloropropane under high pressure using X-ray diffraction. The Cl...Cl contacts were identified as the primary factor driving molecular arrangement in the crystal structure.
Area of Science:
- Crystallography
- Materials Science
- Organic Chemistry
Background:
- 1,2,3-trichloropropane is an organochlorine compound with industrial applications.
- Understanding its solid-state structure under pressure is crucial for predicting its behavior in various environments.
Purpose of the Study:
- To determine the crystal structure of 1,2,3-trichloropropane under high pressure.
- To investigate the influence of pressure on molecular conformation and intermolecular interactions.
- To identify the key intermolecular contacts governing crystal packing.
Main Methods:
- In-situ crystallization using a diamond-anvil cell.
- Single-crystal X-ray diffraction analysis at high pressures (0.28 and 0.35 GPa).
- Determination of melting point at elevated pressure (295 K and 0.22 GPa).
Main Results:
- The molecular conformation is approximately C2 symmetric.
- The tightest intermolecular contacts are Cl...Cl and Cl...H.
- Elevated pressure reduces H...H separations but minimally affects Cl...Cl distances, creating narrow voids.
- Crystal growth rates and compression correlate with Cl...Cl contact directions.
Conclusions:
- The crystal structure of 1,2,3-trichloropropane is primarily dictated by Cl...Cl intermolecular interactions.
- Pressure influences the packing by reducing H...H distances, but Cl...Cl contacts remain dominant.
- The findings provide insights into the solid-state behavior of organochlorine compounds under pressure.
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