Calculated polar substituent effects on the stability of 3‐substituted(X) bicyclo[1.1.1]pent‐1‐yl cations and 4‐substituted(X) bicyclo[2.2.1]hept‐1‐yl cations: a DFT study
Abstract:+) covering a wide range of electronic substituent effects were calculated using the DFT theoretical model at the B3LYP/6-311 + G(2d,p) and B3LYP/6-31 + G (d) levels of theory, respectively. Linear regression analysis was employed to explore the relationship between the calculated relative hydride affinities (ΔE, kcal/mol) of the appropriate isodesmic reactions for 3/4 and polar field/group electronegativity substituent constants (s F and s x , respectively). The analysis reveals that the ΔE values for both sy… Show more
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