AN AB INITIO INVESTIGATION OF MOLECULES WITH A DISULFIDE BOND: (HS)2, (CH3S)2 AND CYSTINE
- 1 February 1978
- journal article
- research article
- Published by Wiley in International Journal of Peptide and Protein Research
- Vol. 11 (2) , 149-153
- https://doi.org/10.1111/j.1399-3011.1978.tb02833.x
Abstract
Ab initio Calculations at the Gaussian-70 STO-3G and 4-31G basis levels were carried out for (HS)2 and (CH3S)2. Cystine was investigated at the STO-3G level. The STO-3G energy minimized geometry agrees well with experiments for (HS)2 and (CH3S)2. The barriers to internal rotation are predicted to be (at the 4.31G level): (HS)2, cis 8.5 kcal, trans 3.03 kcal; (CH3S)2, cis 18.47 kcal, trans 6.04 kcal.Keywords
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