Abstract
abinitio Molecular orbital calculations at the STO-3G and STO-3G* levels on H2S2, (CH3)2S2, (CH3CH2)2S2, and L-cystine show that the minimum energy conformation occurs at the angle at which the S—S overlap population is at a maximum. In agreement with experiment, the calculations favour a disulfide dihedral angle close to 90°. The variation of the S—S overlap population is essentially independent of substituents, whereas the cis barrier to rotation about the S—S bond increases relative to the trans barrier as the size of the substituents increases. These observations lead to the conclusion that electronic effects determine the disulfide dihedral angle and that both steric and electronic effects control the relative magnitude of the cis and trans barriers.
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