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

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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


544.163.2:544.163.3:544.142.3:544.176:544.473-039.63-386:544.182.32

About the Authors

M. H. Elhussien
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation


E. M. Evstigneeva
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation


V. R. Flid
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation


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For citation:


Elhussien M.H., Evstigneeva E.M., Flid V.R. Linear free energy relationships in theoretical NMR 13С spectra of sin-[(1-R-η3 -C3H4)Pd(Me2C=O)2]+ complexes. Fine Chemical Technologies. 2010;5(3):26-29. (In Russ.)

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