Collections »

About this collection

Extent

1 digital object.

Cite This Work

Junor, Glen P.; Lorkowski, Jan; Weinstein, Cory M.; Jazzar, Rodolphe; Pietrazuk, Cezary; Bertrand, Guy (2020). Data from: The influence of C(sp3)H-Selenium Interactions on the 77Se NMR Quantification of the π-Accepting Properties of Carbenes. UC San Diego Library Digital Collections. Dataset. https://doi.org/10.6075/J06M357V

Description

Abstract: Selenium NMR has become a standard tool for scaling the π-accepting character of carbenes. Herein, we highlight that non-classical hydrogen bonding (NCHB), likely resulting from hyperconjugation, can play a significant role in the carbene-selenium 77Se NMR chemical shift, thus triggering a non-linear behaviour of the Se-Scale.

Scope And Content

Data pertaining to each carbene and corresponding selenium adduct can be downloaded. Downloadable files are organized by carbene and contain folders with data corresponding to free carbene and selenium adduct, as appropriate. Within the selenium adduct folder can be found files containing optimizations, frequencies, population analyses, and a folder with NMR_GIAO calculations, as necessary. Some folders have additional divisions if multiple geometries were considered. Free carbene folders include optimization, frequency, and population analysis. All .chk, .fchk, and .log files are provided for each calculation. Note, optimizations, frequencies, and population analyses are typically done in one job and are thus not separated into specific folders. Some items may have needed multiple jobs to complete, due to the nature of compute resources. Each subsequent job is included under the folder title "restart" in the appropriate folder, as necessary. All calculations are done with an ultrafine grid.

Creation Date

• 2020-02 to 2020-07

Date Issued

• 2020

Authors

• Junor, Glen P.
• Lorkowski, Jan
• Pietrazuk, Cezary
• Weinstein, Cory M.

Principal Investigator

• Bertrand, Guy

Co Principal Investigator

• Jazzar, Rodolphe

Funding

Thanks are due to the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Catalysis Science Program, Award # DE-SC0009376 for financial support of this work. We are grateful to the Alfred P. Sloan Foundation's University Centre for Exemplary Mentoring (G.P.J.), the National Science Foundation Graduate Research Fellowship Program under Grant No DGE-1650112 (G.P.J.). We also acknowledge the Kościuszko Foundation, Iwanowska program No PPN/IWA/2018/1/00015 of Polish National Agency for Academic Exchange, the National Science Centre (Poland) project UMO2015/19/N/ST5/00538 and grant No POWR.03.02.00-00-I023/17 of the European union through the European Social Fund under the Operational Program Knowledge Education (J.L.), the Keck Foundation for computational resources, Dr. A. Mrse for his NMR expertise and Dr. M. Gembicky for his crystallographic expertise.

Topics

• Carbenes
• Cyclic (alkyl)(amino)carbenes (CAAC)
• Density Functional Theory (DFT)
• Hydrogen bonding
• N-Heterocyclic Carbene (NHC)
• Selenium scale

Formats

View formats within this collection

• data
• text

Language

• No linguistic content; Not applicable

Identifier

Identifier: Cesary Pietrazuk http://orcid.org/0000-0003-2413-0478

Identifier: Glen P. Junor https://orcid.org/0000-0002-6733-3577

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

Identifier: Jan Lorkowski https://orcid.org/0000-0003-3436-1296

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

Related Resource

Primary associated publication

• Junor, G. P., Lorkowski, J., Weinstein, C. M., Jazzar, R., Pietrazuk, C., Bertrand, G. The influence of C(sp3)H-Selenium Interactions on the 77Se NMR Quantification of the π-Accepting Properties of Carbenes. Angew. Chem. Int. Ed. 2020, 59, 22028 – 22033. https://doi.org/10.1002/anie.202010744