Fig. 2: DFT calculations on the cycloadditions of N-phenyl sydnthione 1a with strained alkenes and alkynes. | Nature Communications

Fig. 2: DFT calculations on the cycloadditions of N-phenyl sydnthione 1a with strained alkenes and alkynes.

From: Sydnthiones are versatile bioorthogonal hydrogen sulfide donors

Fig. 2

a DFT-computed Gibbs free energies for the cycloaddition of N-phenyl sydnthione 1a with DIBAC and subsequent COS release. Energies are reported in kcal mol−1 and second-order rate constants (k2) are in M−1 s−1. b DFT-computed activation free energies for cycloadditions of sydnthione 1a with strained alkenes and alkynes, and the predicted rate constants in water at 298 K. Calculations were performed at the CPCM(water)-M06-2X/6-311+G(d,p)//M06-2X/6-31G(d) level of theory.

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