Ab initio computational study of environmentally harmful gasoline additives: Methyl tert-butyl ether and analogues

Abstract

MTBE (methyl tert-butyl ether), a widely used gasoline additive, is recently being scrutinized for potential environmental damage in groundwater and in the atmosphere. This study is a first-level investigation of the basic structure and properties of MTBE and various analogues, as well as an analogous class of amines, as a first step toward understanding the reactions of such species in the environment. The gas-phase structures and properties have been calculated using a variety of ab initio methods, including correlated Hartree-Fock and hybrid density functional theory methodologies. Results are discussed in light of known experimental and environmental phenomena. Accurate fundamental results are projected to aid experimental studies and provide insight into potential mechanisms of action, the latter of which will be the second level of investigation by this group. Eventual proposals of more effective gasoline additives are targeted.