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129th General Meeting of Korean Chemical Society & Exposition C-H bond functionalization reaction by Ag/Pd multimetallic active catalyst: Computational study on mechanism

Submission Date :
2 / 28 / 2022 , 18 : 29 : 21
Abstract Number :
Presenting Type:
Poster Presentation
Presenting Area :
Organic Chemistry
Authors :
Taebin Jung, Youn Kyung Kang*, Ji Eun Park1
Department of Chemistry, Sangmyung University, Korea
1Department of Chemistry, Seoul National University, Korea
Assigned Code :
ORGN.P-640 Assigend Code Guideline
Presenting Time :
April 15 (FRI) 11:00~13:00
The mechanism of 2-arylation of benzofuran by Ag/Pd multimetallic catalyst system has been examined by using DFT (wb97xd) computational methods. A number of different catalyst systems that include [Pd(OAc)2], [Pd(OAc)3]-, [Pd(OAc)2(OH)]-, [Pd(OAc)2(Ph)]+, [Pd(OAc)3(Ph)], [Pd(OAc)2(OH)(Ph)], [PdAg(OAc)2] were considered as active catalyst species. The lowest-energy pathway involves an oxidative addition by Ag(I)-Pd(II) multimetallic active catalyst species/carboxylate-assisted-C(sp2)-H activation by Pd(IV) active catalyst species featuring a Wheland intermediate/reductive coupling cycle. The rate determining step was found to be the oxidative addition, which has energetic span of 19.6 kcal/mol. The C(sp2)-H activation was followed by the Pd(IV) catalyst species after forming a Wheland intermediate which has long been recognized as the manifestation for the electrophilic aromatic substitution (SEAr) mechanism yet never been identified computationally. Based on this pathway, the detailed role of Ag additives was elucidated.