Additive-controlled chemoselective inter-/intramolecular hydroamination via electrochemical PCET process

• Kazuhiro Okamoto,
• Naoki Shida and
• Mahito Atobe

Beilstein J. Org. Chem. 2024, 20, 264–271, doi:10.3762/bjoc.20.27

• oxidation current can be considered as a decrease in the diffusion coefficient of the hydrogen bond complex; thus, we attempted to reproduce the CV pattern by computational simulation (Figures S1 and S2 in Supporting Information File 1) [16]. The results indicated that an excessively small diffusion

Catalysis: transition-state molecular recognition?

• Ian H. Williams

Beilstein J. Org. Chem. 2010, 6, 1026–1034, doi:10.3762/bjoc.6.117

• ) boat conformation and in which a single-atom mutation affects the free-energy of activation dramatically. Keywords: catalysis; computational simulation; enzymes; molecular recognition; transition state; Introduction “Molecular recognition of transition states” was the title of a paper presented by

• preferential stabilisation of the TS in the wild-type relative to a Tyr69Phe mutant is achieved by means of a short, strong hydrogen bond from Tyr69 to the enzymic nucleophile. Catalysis is TS molecular recognition, and computational simulation may provide valuable insight into the causes of preferential