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Oriented External Electric-Field Effects on the Activation of Aryl CO Bond in Anisole using Rh(PEP) (E=Al, B, Ga)
Nishamol Kuriakose1,2, Sason Shaik1
1Institute of Chemistry, The Edmond J. Safra Campus, The Hebrew University of Jerusalem, Jerusalem, 91904, Israel.
Abstract:
The present work reports a DFT-based mechanistic investigation of aryl C-O bond activation in anisole catalysed by a Rh-Al pincer-type complex at room temperature. The study is extended to analogues Rh-E complexes based on Group 13 elements (E=B/Ga). Our results show a preference for the heterolytic cleavage pathway over oxidative addition in the C-O bond activation. The calculated barriers range from 16 to 36 kcal/mol, following the order: E=Al
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