Linear free energy relationships in theoretical NMR <sup>13</sup>С spectra of sin-[(1-R-η<sup>3</sup> -C<sub>3</sub>H<sub>4</sub>)Pd(Me<sub>2</sub>C=O)<sub>2</sub>]<sup>+</sup> complexes

Linear free energy relationships in theoretical NMR <sup>13</sup>С spectra of sin-[(1-R-η<sup>3</sup> -C<sub>3</sub>H<sub>4</sub>)Pd(Me<sub>2</sub>C=O)<sub>2</sub>]<sup>+</sup> complexes

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.

Bibliographic Details
Main Authors: M. H. Elhussien, E. M. Evstigneeva, V. R. Flid
Format: Article
Language:Russian
Published: MIREA - Russian Technological University 2010-06-01
Series:Тонкие химические технологии
Subjects:
dft
substituent constants
hammett equation
swain-lupton parameters
nmr <sup>13</sup>c
allyl complexes of palladium
Online Access:https://www.finechem-mirea.ru/jour/article/view/968
Description
Summary: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.
ISSN:2410-6593
2686-7575

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