Linear relationship between 13C NMR chemical shifts and electronic chemical potential, chemical hardness and electrophilicity index of allylic Pd(II) complexes

In the frame of conceptual density functional theory the chemical shifts values (δ) of signals in 13C NMR spectra of substituted allylic Pd(II) complexes were calculated considering equilibrium population of conformers in aqueous solution. On the basis that δ values of signals of unsubstituted terminal carbons C3 are in linear relationship with charge on C3, Pd-C3 bond length, electron chemical potential μ, hardness η and electrophilicity index ω as well, 13C NMR chemical shifts for C3 can be used as descriptors of chemical reactivity of anionic allylic Pd(II) complexes.

allylic complexes of palladium(II), conceptual density functional theory, 13C NMR, electronic chemical potential, chemical hardness, electrophilicity index.

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