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.
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| Format: | Article |
| Language: | Russian |
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MIREA - Russian Technological University
2010-06-01
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| Series: | Тонкие химические технологии |
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| Online Access: | https://www.finechem-mirea.ru/jour/article/view/968 |
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| author | M. H. Elhussien E. M. Evstigneeva V. R. Flid |
| author_facet | M. H. Elhussien E. M. Evstigneeva V. R. Flid |
| author_sort | M. H. Elhussien |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-32478cfcdfec4f978103898f01ea6d6e |
| institution | DOAJ |
| issn | 2410-6593 2686-7575 |
| language | Russian |
| publishDate | 2010-06-01 |
| publisher | MIREA - Russian Technological University |
| record_format | Article |
| series | Тонкие химические технологии |
| spelling | doaj-art-32478cfcdfec4f978103898f01ea6d6e2025-08-20T03:00:01ZrusMIREA - Russian Technological UniversityТонкие химические технологии2410-65932686-75752010-06-01532629962Linear 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> complexesM. H. Elhussien0E. M. Evstigneeva1V. R. Flid2M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571Both 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.https://www.finechem-mirea.ru/jour/article/view/968dftsubstituent constantshammett equationswain-lupton parametersnmr <sup>13</sup>callyl complexes of palladium |
| spellingShingle | M. H. Elhussien E. M. Evstigneeva V. R. Flid 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 Тонкие химические технологии dft substituent constants hammett equation swain-lupton parameters nmr <sup>13</sup>c allyl complexes of palladium |
| title | 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| topic | dft substituent constants hammett equation swain-lupton parameters nmr <sup>13</sup>c allyl complexes of palladium |
| url | https://www.finechem-mirea.ru/jour/article/view/968 |
| work_keys_str_mv | AT mhelhussien linearfreeenergyrelationshipsintheoreticalnmrsup13supsspectraofsin1rēsup3supcsub3subhsub4subpdmesub2subcosub2subsupsupcomplexes AT emevstigneeva linearfreeenergyrelationshipsintheoreticalnmrsup13supsspectraofsin1rēsup3supcsub3subhsub4subpdmesub2subcosub2subsupsupcomplexes AT vrflid linearfreeenergyrelationshipsintheoreticalnmrsup13supsspectraofsin1rēsup3supcsub3subhsub4subpdmesub2subcosub2subsupsupcomplexes |