STRUCTURE, EFFECTIVE PAIR POTENTIAL AND PROPERTIES OF HALOTHANE

Halothane, 2-bromo-2-chloro-1,1,1-trifluoroethane, is an important inh alation general anesthetic. We performed energy minimization within th e Car-Parrinello scheme of density functional theory to obtain the det ailed structure of a halothane molecule, in the gas phase. Then, effec tive 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 simulat ions were carried out at room temperature as well as at 310 K. The res ults are in excellent agreement with the available experimental data.