Ab Initio Calculations of the Protonated Forms of Vinyl Methyl and Allenyl Methyl Ethers and Sulfides

Abstract

The torsion potentials of the protonated forms of vinyl methyl and allenyl methyl ethers and sulfides were calculated by the ab initio HF, MP2, and B3LYP methods. The requirements to calculations of series of these compounds were established. It was confirmed that preferable protonation occurs on the \(\beta \)-carbon atom. Proton affinity energies were calculated. For allenyl methyl sulfide, rotamers may be formed in the gas phase under normal conditions.