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Data from: Absolute Templating of M(111) Cluster Surrogates by Galvanic Exchange

Component

Copper to Gold Truncated CAAC Reaction Intermediates

File Size
  • 877 MB
File Format
  • ZIP Format
Description

Thermodynamic parameters for reaction intermediates in the galvanic exchange from the trinuclear Cu to the trinuclear Au. A truncated CAAC ligand is used for all species.

Scope And Content

Contains .log, .chk, and .fchk files for the frequency calculations required for the thermodynamic parameters involving the use of a truncated CAAC model throughout for the reaction of [((CAAC)Cu)3]+ (truncated B1) and (CAAC)AuCl to engender [((CAAC)Au)3]+ (truncated B3). The truncated CAAC ligand is generated by replacing the 2,6-diisopropylphenyl and all ethyl substituents on the CAAC each with a methyl group. Sub folders are used to contain the files for each truncated species along the reaction path including: [((CAAC)Cu)3]+, [((CAAC)Au)3]+, [((CAAC)Au)2(CAAC)Cu]+, [((CAAC)Cu)2(CAAC)Au]+, (CAAC)AuCl, and (CAAC)CuCl.

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Truncated CAAC Coinage Metal Clusters

File Size
  • 1.52 GB
File Format
  • ZIP Format
Description

Analysis of Trinuclear Coinage Metal Clusters: featuring truncated CAAC B1, B2, and B3

Scope And Content

Contains .log, .chk, and .fchk files for the frequency calculations, population analysis, and for the .wfn calculations for ELF. Truncated CAAC models were used for each of the trinuclear coinage metal compounds: [((CAAC)Cu)3]+ (truncated B1), [((CAAC)Au)3]+ (truncated B2), and [((CAAC)Ag)3]+ (truncated B3). The truncated models used involved replacing the 2,6-diisopropylphenyl and all ethyl substituents on the CAAC each with a methyl group. Sub folders are used to contain the files for each truncated species: [((CAAC)Cu)3]+, [((CAAC)Au)3]+, and [((CAAC)Ag)3]+

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NICS Scan of the Trinuclear Coinage Metal Crystal Structures

File Size
  • 2.95 GB
File Format
  • ZIP Format
Description

Probing the aromaticity of the coinage metal crystal structures

Scope And Content

Contains .log, .chk, and .fchk files for the NICS Scan (from 0 to 5 Å with 0.2 Å intervals) required to probe the aromaticity which involved exploiting the unoptimized solid state coinage metal crystal structures. Sub folders are used to contain the files for each trinuclear species: B1, B2, and B3.

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Collection
Cite This Work

Peltier, Jesse L.; Martin, David; Soleilhavoup, Michele; Jazzar, Rodolphe; Bertrand, Guy (2020). Data from: Absolute Templating of M(111) Cluster Surrogates by Galvanic Exchange. UC San Diego Library Digital Collections. https://doi.org/10.6075/J0T15256

Description

The precise preparation of monodisperse nanomaterials is among the most fundamental tasks in inorganic synthesis and materials science. Achieving this goal by galvanic exchange is hardly predictable, and often results in major structural changes and polydisperse mixtures. Taking advantage of the enhanced stability imparted by ambiphilic carbenes, we report and rationalize the absolute templating—the complete exchange of metals in a template—of group 11 clusters across the entire coinage metal family by means of galvanic exchange. We further delineate that these species provide a molecular model for better understanding the reduction of CO2 at M(111) coinage metal surfaces.

Creation Date
  • 2019 to 2020
Date Issued
  • 2020
Authors
Principal Investigator
Co Principal Investigator
Funding

This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Catalysis Science Program, under Award No. DE-SC0009376. J.L.P. was financially supported by the National Science Foundation (NSF) with a Graduate Research Fellowship (DGE-1650112) and the Tribal Membership Initiative Fellowship administered by the UC San Diego Graduate Division. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. We also acknowledge the Keck Foundation for providing computational resources.

Topics

Format

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Language
  • No linguistic content; Not applicable
Identifier

Identifier: David Martin: https://orcid.org/0000-0002-3257-9876

Identifier: Guy Bertrand: https://orcid.org/0000-0003-2623-2363

Identifier: Jesse L. Peltier: https://orcid.org/0000-0002-3493-2127

Identifier: Michele Soleilhavoup: https://orcid.org/0000-0001-5339-921X

Identifier: Rodolphe Jazzar: https://orcid.org/0000-0002-4156-7826

Doi: https://doi.org/10.6075/J0T15256

Related Resource

    Primary associated publication

    • Peltier, Jesse L.; Martin, David; Soleilhavoup, Michele; Jazzar, Rodolphe; Bertrand, Guy (2020). Absolute Templating of M(111) Cluster Surrogates by Galvanic Exchange. J. Am. Chem. Soc. https://doi.org/10.1021/jacs.0c07990

License

Creative Commons Attribution 4.0 International Public License

Rights Holder
  • UC Regents
Copyright

Under copyright (US)

Use: This work is available from the UC San Diego Library. This digital copy of the work is intended to support research, teaching, and private study.

Constraint(s) on Use: This work is protected by the U.S. Copyright Law (Title 17, U.S.C.). Use of this work beyond that allowed by "fair use" or any license applied to this work requires written permission of the copyright holder(s). Responsibility for obtaining permissions and any use and distribution of this work rests exclusively with the user and not the UC San Diego Library. Inquiries can be made to the UC San Diego Library program having custody of the work.

Digital Object Made Available By

Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp)

Last Modified

2022-11-28