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N,N '-bridged binuclear NHC palladium complexes: A combined experimental catalytic and computational study for the Suzuki reaction

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Author(s):
Chen, Ming-Tsz ; Hsieh, Bing-Yan ; Liu, Yi-Hung ; Wu, Kuo-Hui ; Lussari, Natalia ; Braga, Ataualpa A. C.
Total Authors: 6
Document type: Journal article
Source: APPLIED ORGANOMETALLIC CHEMISTRY; v. 34, n. 10, p. 16-pg., 2020-06-25.
Abstract

This work examines howN-donor bridged spacer ligands affectN-heterocyclic carbene (NHC) palladium complexes catalytic activities for Suzuki coupling reaction. Different degrees of structural flexibility binuclear NHC palladium complexes were synthesized. The more flexible nitrogen-based alkyl chain ligand shows similar performance with cycloamine counterparts in the Suzuki coupling reaction. Suzuki coupling examples were used in air and ambient temperature to reach moderate to completion yields in short time. Density functional theory calculations showed that the chelate effect, associated with a single Pd complex mechanism, plays a fundamental role in the pre-catalysis stage, supporting a reasonable of the kinetic activity observed experimentally. (AU)

FAPESP's process: 14/25770-6 - New frontiers in cross-coupling reactions promoted by palladium: combining enantioselective catalysis, C-H activations, new materials and in flux reactions aiming at high efficiency and sustainability in synthetic processes
Grantee:Carlos Roque Duarte Correia
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 15/01491-3 - Theoretical study of cross-coupling reactions: homogeneous and heterogeneous catalysis
Grantee:Ataualpa Albert Carmo Braga
Support Opportunities: Regular Research Grants