| Автор | Klod, Sabrina |
| Автор | Koch, Andreas |
| Автор | Kleinpeter, Erich |
| Дата выпуска | 2002 |
| dc.description | The anisotropic effects of the Câ C single bond in ethane and various other Xâ C single bonds (X = OH, SH, NH2) have been quantitatively calculated as nuclear independent chemical shieldings (NICSs) in a three-dimensional grid of lattice atoms around the single bonds using the GIAO method integrated into the GAUSSIAN 98 calculation program. The shielding/deshielding areas due to the anisotropic effect have been plotted as iso-chemical-shift-surfaces (ICSSs); hereby, both direction and scale of the anisotropic effect were quantified and visualized. The results obtained are not in agreement with McConnell's point dipole model; the influence of the anisotropic effect of Câ C and Xâ C single bonds on especially <sup>1</sup>H chemical shifts must be reevaluated. The various magnetic contributions to the theoretical NMR shielding tensors of the axial/equatorial protons in cyclohexane were calculated by a detailed NCS-NBO analysis. The partition of the C(2)â C(3) [C(5)â C(6)] bonds at the C(1)â Hax/Hequ magnetic shielding tensors determines both position and chemical shift difference, dominated by hyperconjugation. |
| Формат | application.pdf |
| Издатель | Royal Society of Chemistry |
| Название | Ab-initio quantum-mechanical GIAO calculation of the anisotropic effect of C–C and X–C single bonds—application to the1H NMR spectrum of cyclohexane |
| Тип | research-article |
| DOI | 10.1039/b204629f |
| Electronic ISSN | 1364-5471 |
| Print ISSN | 0300-9580 |
| Журнал | Journal of the Chemical Society, Perkin Transactions 2 |
| Первая страница | 1506 |
| Последняя страница | 1509 |
| Аффилиация | Klod Sabrina; Universität Potsdam, Chemisches Institut |
| Аффилиация | Koch Andreas; Universität Potsdam, Chemisches Institut |
| Аффилиация | Kleinpeter Erich; Universität Potsdam, Chemisches Institut |
| Выпуск | 9 |
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