Molecular association in 2-bromo-2-chloro-1,1,1-trifluoroethane (Halothane)

被引：16

作者：

Olejniczak, Anna ^{[1
]}

Katrusiak, Andrzej ^{[1
]}

Metrangolo, Pierangelo ^{[2
]}

Resnati, Giuseppe ^{[2
]}

机构：

[1] Adam Mickiewicz Univ, Fac Chem, PL-60780 Poznan, Poland

[2] DCMIC, Nanaostruct Fluorinated Mat Lab, I-20131 Milan, Italy

来源：

JOURNAL OF FLUORINE CHEMISTRY | 2009年 / 130卷 / 02期

关键词：

Isochoric crystallization; Molecular disorder; Halogen...halogen interactions; Halogen...hydrogen interactions; High-pressure structure; INTERMOLECULAR INTERACTIONS; CRYSTAL-STRUCTURE; PRESSURE;

D O I：

10.1016/j.jfluchem.2008.10.009

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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 Pi. 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. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：248 / 253

页数：6