Abstract
A series of ab initio molecular orbital calculations were carried out for dimethyl disulfide as a model for the disulfide bridges in proteins and peptides. The potential energy profile for rotation around the S-S bond was obtained at the HF/6-31G* level with full geometry optimization. Cis- and trans-barrier heights were estimated to be 11.40 and 6.27 kcal/mol, respectively, on the basis of fourth-order MOller-Plesset perturbation theory and 6-311 G** basis sets
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