Data for: "Computational Study on the Boundary Between the Concerted and Stepwise Mechanism of Bimolecular SNAr Reactions" (2nd Revision)

Dataset

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 May 2020
Date made available8 Jun 2020
PublisherUniversity of Strathclyde

Research Output

Open Access
  • 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 journalArticle

    Open Access
    File
  • 18 Citations (Scopus)
    281 Downloads (Pure)

    Equipment

  • Cite this

    Tuttle, T. (Creator), Rohrbach, S. (Creator), Murphy, J. (Contributor) (8 Jun 2020). Data for: "Computational Study on the Boundary Between the Concerted and Stepwise Mechanism of Bimolecular SNAr Reactions" (2nd Revision). University of Strathclyde. cSNAr_Computational_Data_2(.zip). 10.15129/254ecae8-9c72-4bb9-9319-b16eada94f9c