SCHEDULED MAINTENANCE
Structure–activity relationships in Pd catalysed C–S activation of thioesters†
Abstract
Transition metal catalyzed C–S activation has recently become a powerful strategy in organic synthesis, and has shown great potential in petroleum chemistry and protein synthesis. Nonetheless, the inherent structure–activity relationships have been less-well understood, limiting the future development and applications of such protocols. In this study, we carried out a systematic investigation on Pd(0) catalysed C–S activation using density functional theory (DFT) methods. The C–S bond activation of 34 structurally independent thioesters (R1COSR2) was studied. The correlations between the activation barrier, C–S bond dissociation enthalpy (BDE), the reaction energy and structural parameters of the involving intermediates and transition states were systematically examined.
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