Structure, effective pair potential and properties of halothane

D. Scharf*, K. Laasonen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

49 Citations (Scopus)


Halothane, 2-bromo-2-chloro-1,1,1-trifluoroethane, is an important inhalation general anesthetic. We performed energy minimization within the Car-Parrinello scheme of density functional theory to obtain the detailed structure of a halothane molecule, in the gas phase. Then, effective model pair potentials for a flexible halothane molecule have been developed that describe halothane in solution around room temperature. The potential parameters were fitted to reproduce the known density at 298 K. Constant pressure and temperature molecular dynamics simulations were carried out at room temperature as well as at 310 K. The results are in excellent agreement with the available experimental data.

Original languageEnglish
Pages (from-to)276-282
Number of pages7
JournalChemical Physics Letters
Issue number1-2
Publication statusPublished - 9 Aug 1996
MoE publication typeA1 Journal article-refereed


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