Table 2. Electronic Energies (kcal mol–1) Relative to Free Reactants for the Oxidation of Free Amino Acids and Methylmercury Chalcogenolate Complexes along the SAPE Pathwaya.
| R | RC | TS | PC | P | |
|---|---|---|---|---|---|
| Cys | 0.00 | –22.92 | –12.65 (10.27) | –80.81 | –49.83 |
| Sec | 0.00 | –22.43 | –15.67 (6.77) | –84.88 | –55.42 |
| MeHgCys | 0.00 | –23.86 | –16.54 (7.33) | –67.25 | –33.81 |
| MeHgSec | 0.00 | –23.29 | –19.73 (3.65) | –61.09 | –24.33 |
a
For Cys and Sec, the reaction evolves to the corresponding chalcogenenic acids, while for MeHgCys and MeHgSec, to the chalcogenoxides. Activation energies relative to the RC are given in parentheses. Level of theory: ZORA–BLYP-D3(BJ)/TZ2P.