Hiram Barney and Lincoln: Three Unpublished Documents

Inherently Hindered Rotation about a Disulfide Bond

“…MM3 force fields for both ROSSOR and (RO) 2 SdS have been developed from a blend of structural and ab initio data to assist the task. 18 MM3 conformational analysis of 1 and 2 (R ) CH 2 Ph) followed by single point Becke3LYP/3-21G*/GIAO calculations 15a of the proton chemical shifts of low-energy conformations yields four methylene proton shifts from δ ) 3.5-5.0 and 4.0-5.5 ppm, respectively, relative to TMS. The predicted peak positions bracket the experimental ones (CDCl 3 , 4.76, 4.81, 4.87, and 4.93 ppm).…”