Figure 6
From: Peptide Reactivity of Isothiocyanates – Implications for Skin Allergy
Reactivity parameters, in terms of Gibbs free reaction energy and activation energy, respectively, (ΔrG and ΔG‡) for the reaction of (a) EITC with representative model nucleophiles MeS− followed by MeNH2, (b) EITC with representative model nucleophile MeNH2, (c) PITC with representative model nucleophiles MeS− followed by MeNH2, (d) PITC with representative model nucleophile MeNH2. Calculations are performed in Jaguar (B3LYP-D3/6-31+G**). All energies are given in kJ mol−1.
