The induced magnetic field in cyclic molecules

Gabriel Merino, Thomas Heine, Gotthard Seifert

Research output: Contribution to journalArticle

197 Citations (Scopus)

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 (C6H6, D6h), anti-aromatic (C4H4, D2h) and non-aromatic (C 4H8, D4h, and C6H12, D3d) molecules. The results show that molecules that contain a π system possess a long-range magnetic response, while the induced magnetic field is short-range for molecules without π 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).

Original languageEnglish
Pages (from-to)4367-4371
Number of pages5
JournalChemistry - A European Journal
Volume10
Issue number17
DOIs
Publication statusPublished - 2004 Sep 6

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Organic Chemistry

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