Theoretical study on the exchange interaction between metal ion and organic radical through pyridine, bipyridine and terpyridine ligands

Jingping Zhang, Madoka Suehiro, Akira Sakane, Satoru Karasawa, Takeyuki Akita, Noboru Koga

Research output: Contribution to journalConference article

1 Citation (Scopus)

Abstract

Ab initio total energy calculations with the DFT framework based on the geometries obtained by X-ray data were carried out for five complexes composed by copper(II) ion and organic radicals (eg. aminoxyl and carbene) through pyridine, bipyridine and terpyridine rings. It was found that the copper(II) complex having radical substituted at 4-position of aromatic ligand favors ferromagnetic coupling between organic radical and paramagnetic copper(II) ion.

Original languageEnglish
Pages (from-to)431-436
Number of pages6
JournalMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
Volume376
DOIs
Publication statusPublished - Dec 1 2002
EventProceedings of the Interdisciplinary Symposium on Multifunctionality of Inorganic , Organic, and Their Hybrid Solids - Honolulu, HI, United States
Duration: Dec 15 2000Dec 18 2000

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

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