Exploratory study on the full conformation space of α-tocopherol and its selected congeners

Preliminary results for a full and comprehensive study of the tocopherol family of compounds. Previous studies have allowed for the full modelling of α-tocopherol as well as its S and Se containing congeners to be subjected to ab initio [RHF/3-21G and RHF/6-31G(d)] and DFT [B3LYP/6-31G(d)] computation. Molecular geometries with full optimized total energies were determined. Initial discussion for trends of the side-chain, which has included computation of helical tails as well as the effect on ring stabilities is also investigated.