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