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Structure-activity relationships in Pd catalysed C-S activation of thioesters

RSC Advances, ISSN: 2046-2069, Vol: 6, Issue: 66, Page: 61996-62004
2016
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Article Description

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 (RCOSR) 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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