Supporting Information for Ligand effects on Decarbonylation of Palladium-acyl Complexes

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Persistent link to this item

https://doi.org/10.13020/xpa3-w249
https://hdl.handle.net/11299/216694

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Keywords

Catalysis

Decarbonylation

Linear Alpha Olefin

Collection period

2018-12-18
2020-08-24

Date completed

2020-08-24

Date updated

Time period coverage

Geographic coverage

Source information

Journal Title

Journal ISSN

Volume Title

Title

Supporting Information for Ligand effects on Decarbonylation of Palladium-acyl Complexes

Published Date

2020-10-22

Authors

Wiessner, Tedd C

Fosu, Samuel A

Parveen, Riffat

Vlaisavljevich, Bess

Tolman, William B

Rath, Nigam

Group

University of South Dakota, Vlaisavljevich Lab
Washington University in Saint Louis, Tolman Lab, Department of Chemistry and Center for Sustainable Polymers

Author Contact

William, Tolman
wbtolman@wustl.edu

Type

Dataset

Abstract

These files contain primary data along with associated output from instrumentation supporting all results reported in "Ligand effects on Decarbonylation of Palladium-acyl Complexes". In this work we found: The influences of perturbations of supporting phosphine ligands on the dehydrative decarbonylation of (Ln)Pd(II)(Cl)-hydrocinnamoyl com-plexes (L = PtBu3, n = 1; L = PPh3, n = 2; L = dppe, n = 1) to yield styrene were studied through combined experiment and theory. Abstraction of chloride from the complexes by silver and zinc salts, as well as sodium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate, enhanced the efficiency of styrene formation, according to the trend in L: PtBu3 > dppe > PPh3. DFT calculations corroborated the experimental findings and provided insights into the ligand influences on reaction step barriers and transition state structures. Key findings include: a stable intermediate forms after chloride abstraction, from which -hydride elimination is rate-determining, the low coordination number for the PtBu3 case lowers reaction barriers for all steps, and the trans disposition of two ligands for L = PPh3 contributes to low efficiency for styrene production in that case.

Description

Each form of data (e.g. NMR, crystallography, etc.) is stored within a single folder, in which they are further sorted out into specific folders (e.g. characterization of complexes, additive reactions, etc.). Computational work is uploaded and sorted within a separate master folder.

Referenced by

Wiessner, T. C.; Fosu, S. A.; Parveen, R.; Rath, N. P.; Vlasavljevich, B.; Tlman, W. B. Ligand effects on decarbonylation of palladium-acyl complexes. Organometallics, 2020 Article ASAP.
https://doi.org/10.1021/acs.organomet.0c00584

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License

CC0 1.0 Universal
http://creativecommons.org/publicdomain/zero/1.0/

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Collections

Data Repository for U of M (DRUM)
CSP Research Data

Funding information

Sponsorship: National Science Foundation, CHE-1901635

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Previously Published Citation

Suggested citation

Wiessner, Tedd C; Fosu, Samuel A; Parveen, Riffat; Vlaisavljevich, Bess; Tolman, William B; Rath, Nigam. (2020). Supporting Information for Ligand effects on Decarbonylation of Palladium-acyl Complexes. Retrieved from the University Digital Conservancy, https://doi.org/10.13020/xpa3-w249.

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