Data from: Influence of Carbene and Phosphine Ligands on the Catalytic Activity of Gold Complexes in the Hydroamination and Hydrohydrazination of Alkynes
Carbene Cores
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Description | Electronic structure calculations of carbene cores |
Scope And Content | Contains .log, .chk, and .fchk files for the frequency calculations required for the thermodynamic parameters involving the singlet and triplet states for BICAAC, CAAC5, CAAC6, and unsaturated NHC calculated at the B3LYP/def2-TZVPP level of theory. |
LAu substrate
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Description | Ligand exchange calculations for carbene-Au complexes |
Scope And Content | Contains .log, .chk, and .fchk files for the frequency calculations required for the thermodynamic parameters of L-Au-substrate combinations. Ligands include BICAAC, AdCAAC5, EtCAAC5, and EtCAAC6. Substrates include phenylacetylene, aniline, and phenylhydrazine. Subfolders are for each specific complex. Examples are: BICAAC_Au_alkyne and CAAC5Et_Au_phhydrazine. |
iPr rotation
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Description | Rotational scan of isopropyl group on BICAAC-AuCl complex |
Scope And Content | Contains .log, .chk, and .fchk files for the scan. To complete all 360 degrees of rotation, the calculation needed to be restarted. The vast majority of datapoints are in the first output file, the remainder lie in the folder titled "restart". |
- Collection
- Cite This Work
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Yazdani, Sima; Junor, Glen P.; Peltier, Jesse L.; Gembicky, Milan; Jazzar, Rodolphe; Grotjahn, Douglas B.; Bertrand, Guy (2020). Data from: Influence of Carbene and Phosphine Ligands on the Catalytic Activity of Gold Complexes in the Hydroamination and Hydrohydrazination of Alkynes. UC San Diego Library Digital Collections. Dataset. https://doi.org/10.6075/J0GB22FN
- Description
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ABSTRACT: Through kinetic measurements, catalytic and stoichiometric experiments, as well as DFT calculations, we compare the catalytic activity of gold complexes supported by a variety of ligands (R3P, NHC, CAAC-5, CAAC-6, BiCAAC) in the hydroamination and hydro-hydrazination of alkynes. This study provides a rationale for the superior efficiency of a gold complex bearing a bicyclic (alkyl)(amino)carbene (BiCAAC). We demonstrate that this ligand motif, which is readily available, provides a durable gold catalyst able to compete with sophisticated state-of-the-art phosphine and NHC ligands, which feature secondary interaction capabilities.
- Creation Date
- 2019 to 2020
- Date Issued
- 2020
- Authors
- Principal Investigator
- Co Principal Investigators
- Technical Details
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Gaussian 09, Revision D.01,M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
- Funding
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This work was supported at UCSD by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Catalysis Science Program, under Award No. DE-SC0009376 (GB). At SDSU, experimental work was supported by NSF award CHE-1800598 (D.B.G.), and by a SDSU University Graduate Fellowship (S.Y.). Thanks are due to the Alfred P. Sloan Foundations University Centre for Exemplary Mentoring (G.P.J.). This material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program under Grant No. (DGE-1650112; G.P.J. and J. L. P.). 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 provided computational resources.
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- No linguistic content; Not applicable
- Identifier
- Related Resources
- Yazdani, Sima; Junor, Glen P.; Peltier, Jesse L.; Gembicky, Milan; Jazzar, Rodolphe; Grotjahn, Douglas B.; Bertrand, Guy (2020). Influence of Carbene and Phosphine Ligands on the Catalytic Activity of Gold Complexes in the Hydroamination and Hydrohydrazination of Alkynes. ACS Catal. 2020, 10, 5190-5201. https://doi.org/10.1021/acscatal.0c01352
- Gaussian: http://gaussian.com/glossary/g09/
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- License
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Creative Commons Attribution 4.0 International Public License
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- UC Regents
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Under copyright (US)
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Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp)
- Last Modified
2023-06-06