title: The induced magnetic field in cyclic molecules.
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).
authors.affiliation: Institut für Physikalische Chemie und Elektrochemie, TU Dresden, 01062 Dresden, Germany.
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino
authors.forename: Thomas
authors.initials: T
authors.lastname: Heine
authors.forename: Gotthard
authors.initials: G
authors.lastname: Seifert