Eichinvariante Berechnung des Diamagnetismus und der chemischen Verschiebung |
| |
| Authors: | Ulrich Sternberg Klaus Salzer Harry Pfeifer Werner Haberditzl |
| |
| Affiliation: | (1) Sektion Chemie, Humboldt-Universität zu Berlin, Lehrstuhl für theoretische Chemie, Berlin, Deutsche Demokratische Republik;(2) Sektion Physik, Karl-Marx-Universität Leipzig, NMR-Labor, Leipzig, Deutsche Demokratische Republik |
| |
| Abstract: | The procedure derived in1–6 was used to calculate the magnetic susceptibilities and the magnetic shielding of a series of diamagnetic molecules (CH4, C2H6, C2H4, C2H2, and HCN). The model requires only the knowledge of the unperturbed electron density. An incrementary treatment of the susceptibility-and shielding tensors is based on a partition of the electron density into localized parts.The values obtained by this procedure are in good agreement with experimental results in the case of susceptibilities and magnetic protonshieldings. The results for the13C-shielding however are not satisfactory. |
| |
| Keywords: | Chemical shift theoretical calculation Diamagnetism Gauge invariance |
| 本文献已被 SpringerLink 等数据库收录！ |
|
