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Effects of substituents in the cationic and anionic η3-allylpalladium complexes according to data from 13C NMR spectroscopy and quantum chemical calculations
| Content Provider | Semantic Scholar |
|---|---|
| Author | Evstigneeva, Elena M. Flid, Vitaly R. Bobkova, E. N. Lomonosov, Mikhail Vasil’evich |
| Copyright Year | 2009 |
| Abstract | A linear correlation of chemical shifts (δ) of signals in the 13C NMR spectra of the unsubstituted terminal carbon atom of the allyl ligand in [(1-R-η3-C3H4)Pd]NO3 (R = Me, CH2OMe, CO2Me, COMe, CHO) with the substituent constants σ+ and σs- in acetone solutions was found. A considerable deviation from linearity was observed for R = Ph. The 13C nuclear magnetic screening constants were calculated by the DFT method in the GIAO approximation for equilibrium geometries of the cations [(1-R-η3-C3H4)Pd(Me2C=0)2]+ and anions [(1-R-η3-C3H4)PdCl2]s-. In the latter case, the theoretical and experimental δ values are consistent. The influence of the substituent R on the geometric parameters and charges on atoms in the neutral, anionic, and cationic η3-allylpalladium complexes is discussed. |
| Starting Page | 551 |
| Ending Page | 558 |
| Page Count | 8 |
| File Format | PDF HTM / HTML |
| DOI | 10.1007/s11172-009-0054-y |
| Volume Number | 58 |
| Alternate Webpage(s) | https://page-one.springer.com/pdf/preview/10.1007/s11172-009-0054-y |
| Alternate Webpage(s) | https://doi.org/10.1007/s11172-009-0054-y |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
