Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 107, Issue 39, Pages 7952-7961Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp035407f
Keywords
-
Ask authors/readers for more resources
Computational studies of the solution-phase mechanism of nucleophilic substitution at sulfur in disulfides with explicit water representation indicate that the pathway is dependent on the substituent on the sulfur under attack. B3LYP/6-31+G* optimizations for prototype thiolate-disulfide exchange reactions were performed including one to four explicit water molecules, followed by single-point free energy calculations with B3LYP/ 6-31+G* and the polarized continuum model (PCM). The solution-phase mechanism is the addition-elimination mechanism when the sulfur under attack bears a hydrogen, while the S(N)2 mechanism is predicted when the sulfur substituent is a methyl group.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available