1. Molecular association in 2-bromo-2-chloro-1,1,1-trifluoroethane (Halothane)
- Author
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Olejniczak, Anna, Katrusiak, Andrzej, Metrangolo, Pierangelo, and Resnati, Giuseppe
- Subjects
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MOLECULAR association , *HALOTHANE , *FLUORINE compounds , *CRYSTALLIZATION , *X-ray diffraction , *MOLECULAR structure , *SPACE groups , *INTERMOLECULAR forces - Abstract
Abstract: Intermolecular interactions and the role of fluorine substitution have been investigated for a halogenated-ethane anesthetic. 2-Bromo-2-chloro-1,1,1-trifluoroethane, BrClCHCF3 (Halothane), has been in situ pressure frozen in a diamond anvil cell and its structure determined by single-crystal X-ray diffraction at 1.85(5)GPa/296K. Crystal is triclinic, space group . In this racemic structure the enantiomorphic molecules are substitutionally disordered at the same general positions in that way that bromine and chlorine atoms occupy the same site at the 50:50 ratio. Despite the fact that only the Br and Cl atoms are disordered, the crystal packing is dominated by halogen⋯halogen and halogen⋯hydrogen interactions. This X-ray diffraction study provides structural explanation of considerably increased vapor pressure of Halothane compared to its hydrogenated analogue. [Copyright &y& Elsevier]
- Published
- 2009
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