Linear free energy relationships in theoretical NMR ¹³С spectra of sin-[(1-R-η³ -C₃H₄)Pd(Me₂C=O)₂]⁺ complexes

Abstract

Both theoretical values of NMR 13С chemical shifts and frontier orbital energies (DFT method) for syn-[(1-R-η3-C3H4)Pd(Me2C=O)2]+ follow one- and two-parameter linear regressions which involve σ+ and σ- constants, as well as Swain-Lupton parameters R+, R- and F.

Keywords

• dft
• substituent constants
• hammett equation
• swain-lupton parameters
• nmr ¹³c
• allyl complexes of palladium