DFT files for ‘One-Pot’ Kinetic Profiling of SNAr Reactions via Sequential Addition Kinetics Elucidation (SAKE)
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https://figshare.com/articles/dataset/DFT_files_for_One-Pot_Kinetic_Profiling_of_S_sub_N_sub_Ar_Reactions_via_Sequential_Addition_Kinetics_Elucidation_SAKE_/31122958
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DFT calculation files for reactants, products, intermediates and transition states for calculations carried out to support the SAKE publication. Both .log and .gjf files are provided for each structure, as well as IRC calculations for electrophile 1a reacting with 2a to form 3aa and PhOH (see Figure. 2A, 6 and 8).
创建时间：
2026-01-22
