Revealing the Solution Structure of Pd(OAc)2 with Halide Additives

Liwei Wang; Dali Yang; Hesham Alhumade; Hong Yi; Xiaotian Qi; Aiwen Lei

doi:10.1002/cjoc.202100790

Revealing the Solution Structure of Pd(OAc)₂ with Halide Additives

Liwei Wang
, Dali Yang
, Hesham Alhumade
, Hong Yi^*
, Xiaotian Qi^*
, Aiwen Lei^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

Mechanistic studies of the palladium catalyst activation with halide additives are of great importance to palladium catalysis. In this work, XAFS spectroscopy and cyclic voltammetry were utilized to study real structures of Pd(OAc)₂ in solution with different inorganic halogen additives. XAFS results demonstrate that Pd maintained +2 in the presence of excessive LiCl, LiBr, ZnCl₂, ZnBr₂, and NaI. Fitting results of EXAFS spectra revealed that the Pd's first shell is replaced by halogen partially or completely depending on the halogen species. DFT calculations were conducted to identify the most reliable solvated structures. The combined experimental and computational studies elucidate the critical role of inorganic halide additives in Pd chemistry.

Original language	English
Pages (from-to)	895-901
Number of pages	7
Journal	Chinese Journal of Chemistry
Volume	40
Issue number	8
DOIs	https://doi.org/10.1002/cjoc.202100790
State	Published - 15 Apr 2022
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2021 SIOC, CAS, Shanghai, & WILEY-VCH GmbH

Keywords

Density functional calculation
Halides
Palladium
Structure
X-ray absorption spectroscopy (XAS)

ASJC Scopus subject areas

General Chemistry

Access to Document

10.1002/cjoc.202100790

Cite this

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title = "Revealing the Solution Structure of Pd(OAc)2 with Halide Additives",

abstract = "Mechanistic studies of the palladium catalyst activation with halide additives are of great importance to palladium catalysis. In this work, XAFS spectroscopy and cyclic voltammetry were utilized to study real structures of Pd(OAc)2 in solution with different inorganic halogen additives. XAFS results demonstrate that Pd maintained +2 in the presence of excessive LiCl, LiBr, ZnCl2, ZnBr2, and NaI. Fitting results of EXAFS spectra revealed that the Pd's first shell is replaced by halogen partially or completely depending on the halogen species. DFT calculations were conducted to identify the most reliable solvated structures. The combined experimental and computational studies elucidate the critical role of inorganic halide additives in Pd chemistry.",

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AU - Lei, Aiwen

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