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An ab initio MO study on the disulfide bond: properties concerning the characteristic S-S dihedral angle

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Abstract

The characteristics of disulfide groups concerning the S-S dihedral angle are represented by ab initio SCF calculations using the split-valence 6-31G(*) basis set. It is shown that the hyperconjugation between the S-H bond and the electron pair on the other sulfur plays an important role in determining the characteristic S-S dihedral angle. The S 3d orbitals do not participate in such characteristics. The nature of the S-S bond is compared with that of the O-O bond. The S-S bond length varies largely depending on the S-S dihedral angle. This is related to the frequency-conformation correlation of the disulfide group.

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Authors and Affiliations

  1. Biophysics Division, National Cancer Center Research Institute, 5-1-1, Tsukiji, Chuo-ku, 104, Tokyo, Japan

    Misako Aida & Chikayoshi Nagata

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  1. Misako Aida
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  2. Chikayoshi Nagata
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Aida, M., Nagata, C. An ab initio MO study on the disulfide bond: properties concerning the characteristic S-S dihedral angle. Theoret. Chim. Acta 70, 73–80 (1986). https://doi.org/10.1007/BF00532204

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  • DOI: https://doi.org/10.1007/BF00532204

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