Molecular association in 2-bromo-2-chloro-1,1,1-trifluoroethane (Halothane) |
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Authors: | Anna Olejniczak Pierangelo Metrangolo |
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Institution: | a Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznan, Poland b Nanaostructured Fluorinated Materials Laboratory, DCMIC, Politecnico di Milano, 7, via Mancinelli, I-20131 Milano, Italy |
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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/296 K. 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. |
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Keywords: | Isochoric crystallization Molecular disorder Halogen?halogen interactions Halogen?hydrogen interactions High-pressure structure |
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