The induced magnetic field in cyclic molecules |
| |
Authors: | Merino Gabriel Heine Thomas Seifert Gotthard |
| |
Institution: | Institut für Physikalische Chemie und Elektrochemie, TU Dresden, 01062 Dresden, Germany. |
| |
Abstract: | The response of a molecule to an applied external magnetic field can be evaluated by a graphical representation of the induced magnetic field. We have applied this technique to four representative, cyclic organic molecules, that is, to aromatic (C(6)H(6), D(6h)), anti-aromatic (C(4)H(4), D(2h)) and non-aromatic (C(4)H(8), D(4h), and C(6)H(12), D(3d)) molecules. The results show that molecules that contain a pi system possess a long-range magnetic response, while the induced magnetic field is short-range for molecules without pi systems. The induced magnetic field of aromatic molecules shields the external field. In contrast, the anti-aromatic molecules increase the applied field inside the ring. Aromatic, anti-aromatic, and non-aromatic molecules can be characterized by the appearance of the magnetic response. We also show that the magnetic response is directly connected to nucleus-independent chemical shifts (NICS). |
| |
Keywords: | aromaticity carbocycles induced magnetic field magnetic properties |
本文献已被 PubMed 等数据库收录! |
|