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

doi:10.1080/10587250210747

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

Chemo-Pharmaceutical Sciences

Research output: Contribution to journal › Conference article › peer-review

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 language	English
Pages (from-to)	431-436
Number of pages	6
Journal	Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
Volume	376
DOIs	https://doi.org/10.1080/10587250210747
Publication status	Published - 2002
Event	Proceedings of the Interdisciplinary Symposium on Multifunctionality of Inorganic , Organic, and Their Hybrid Solids - Honolulu, HI, United States Duration: Dec 15 2000 → Dec 18 2000

All Science Journal Classification (ASJC) codes

Condensed Matter Physics

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10.1080/10587250210747

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Zhang, J., Suehiro, M., Sakane, A., Karasawa, S., Akita, T., & Koga, N. (2002). Theoretical study on the exchange interaction between metal ion and organic radical through pyridine, bipyridine and terpyridine ligands. Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 376, 431-436. https://doi.org/10.1080/10587250210747

Theoretical study on the exchange interaction between metal ion and organic radical through pyridine, bipyridine and terpyridine ligands. / Zhang, Jingping; Suehiro, Madoka; Sakane, Akira et al.
In: Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, Vol. 376, 2002, p. 431-436.

Research output: Contribution to journal › Conference article › peer-review

Zhang, J, Suehiro, M, Sakane, A, Karasawa, S, Akita, T & Koga, N 2002, 'Theoretical study on the exchange interaction between metal ion and organic radical through pyridine, bipyridine and terpyridine ligands', Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, vol. 376, pp. 431-436. https://doi.org/10.1080/10587250210747

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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.",

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AU - Zhang, Jingping

AU - Suehiro, Madoka

AU - Sakane, Akira

AU - Karasawa, Satoru

AU - Akita, Takeyuki

AU - Koga, Noboru

PY - 2002

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N2 - 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.

AB - 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.

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T2 - Proceedings of the Interdisciplinary Symposium on Multifunctionality of Inorganic , Organic, and Their Hybrid Solids

Y2 - 15 December 2000 through 18 December 2000

ER -

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

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