Line Plot from Scientific Research

Citation
Gibbs energy profile for (A) the concerted 1,3-dipolar cycloaddition of 1 awith 11 and (B) the analogous stepwise reaction of 1 awith 3 b′. For efficient computations at the SMD(THF)/ωB97X−D/def2-TZVP//SMD(THF)/B3LYP−D3BJ/def2-SVP level of theory, the ethyl groups of 3 bwere replaced by methyl groups in 3 b′. All energy values correspond to Boltzmann-weighted averages for ensembles of conformers. For each reaction, only the energetically more favorable diastereomers (ProdAor ProdB) for each regioisomeric product (1,2- or 1,4-product, see the Figure for the definition of these numbers) are depicted. For the full energy profiles and details on the computations, see Figures S111 and S113 in the SI.
Related Plots
Browse by Category
Popular Collections
Related Tags
Discover More Scientific Plots
Browse thousands of high-quality scientific visualizations from open-access research