Research output per year
Research output per year
Description
This dataset contains the log files the DFT and MP2 calculations (as text files) generated with Gaussian09 (revision D), in order to understand the transition from a stepwise to a concerted mechanism in SNAr reactions.
This is a revised version of the dataset originally deposited and made available in February 2020
This is a revised version of the dataset originally deposited and made available in February 2020
| Date made available | 1 May 2020 |
|---|---|
| Publisher | University of Strathclyde |
Research output
- 1 Article
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Concerted nucleophilic aromatic substitution reactions
Rohrbach, S., Smith, A. J., Pang, J. H., Poole, D. L., Tuttle, T., Chiba, S. & Murphy, J. A., 11 Nov 2019, In: Angewandte Chemie International Edition. 58, 46, p. 16368-16388 21 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile139 Citations (Scopus)1842 Downloads (Pure)
Datasets
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Data for: "Computational Study on the Boundary Between the Concerted and Stepwise Mechanism of Bimolecular SNAr Reactions" (2nd Revision)
Tuttle, T. (Creator), Rohrbach, S. (Creator) & Murphy, J. (Contributor), University of Strathclyde, 8 Jun 2020
DOI: 10.15129/254ecae8-9c72-4bb9-9319-b16eada94f9c
Dataset
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Data for: "Concerted and Stepwise Mechanistic Domain of SNAr Reactions"
Rohrbach, S. (Creator), Murphy, J. (Contributor) & Tuttle, T. (Contributor), University of Strathclyde, 19 Feb 2020
DOI: 10.15129/289a4204-12ff-4ead-9490-d11fac96f645
Dataset