The significance of this work is to test to see if the cheaper and faster semiempirical methods can give an accurate torsional barrier.
Halogenated ethers are an important class of inhalation anesthetic.
This gives some support to the idea that these compounds may bind to a specific protein site as part of their mechanism of action. In order to study the molecular recognition process at the molecular level, in the absence of knowledge of the protein receptor structure, it is useful to calculate the structure of the low energy conformers of these ethers, as well as molecular properties such as the electrostatic potential. Then it may be possible to determine a pharmacophore for anesthetic activity by relating the changes in molecular structure and properties of the anesthetic to the changes in its biological activity. Since there are over 150 compounds in the database, it would be relatively cheap and fast to carry out the conformational analysis using molecular mechanics. However, available molecular mechanics programs have not been parameterized for halogenated ethers.