An AB initio investigation of molecules with a disulfide bond: (HS)2, (CH3S)2 and cystine.

Eslava LA, Putnam JB, Pedersen L
Int J Pept Protein Res. 1978 11 (2): 149-53

PMID: 640773 · DOI:10.1111/j.1399-3011.1978.tb02833.x

ab initio Calculations at the Gaussian-70 STO-3G and 4-31G basis levels have been 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.

MeSH Terms (6)

Chemical Phenomena Chemistry Cystine Disulfides Hydrogen Bonding Molecular Conformation

Connections (1)

This publication is referenced by other Labnodes entities:

Links