The Role of Orbital Interactions in Determining Ferromagnetic Coupling in Organic Molecular Assemblies

Kazunari Yoshizawa, Roald Hoffmann

Research output: Contribution to journalArticle

94 Citations (Scopus)

Abstract

McConnell’s model for through-space magnetic interaction can be interpreted from the vantage point of molecular orbital interactions. Intermolecular magnetic interactions are analyzed in several stacking modes of allyl, diphenylmethyl, and nitroxide radical systems. The nodal properties which lead to the overlap (or lack of it) of the singly occupied molecular orbitals in these systems play an essential role in the ferromagnetic coupling of molecules in extended systems. These nodal characteristics and the overlaps governing orbital interaction are as important, we argue, as the spin-polarization effects from electron correlation.

Original languageEnglish
Pages (from-to)6921-6926
Number of pages6
JournalJournal of the American Chemical Society
Volume117
Issue number26
DOIs
Publication statusPublished - Jan 1 1995
Externally publishedYes

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Space Simulation
Molecular orbitals
Electrons
Electron correlations
Spin polarization
Molecules
nitroxyl

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

The Role of Orbital Interactions in Determining Ferromagnetic Coupling in Organic Molecular Assemblies. / Yoshizawa, Kazunari; Hoffmann, Roald.

In: Journal of the American Chemical Society, Vol. 117, No. 26, 01.01.1995, p. 6921-6926.

Research output: Contribution to journalArticle

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