Abstract
As a study of organic ferromagnetism in a one-dimensional system, magnetic interaction between radical centers through a m-phenylene coupling unit is considered on the basis of the molecular orbital (MO) and the crystal orbital (CO) methods. The semiempirical MO calculations for dimer models show that the exchange integral between radical centers such as C•-H, N•, N•+-H, and N-O• through the m-phenylene coupling unit is positive both in the unrestricted Hartree-Fock (UHF) approach and in the configuration interaction (CI) approach. Although the UHF and the CI methods predicted quite similar triplet geometries, the UHF method was found to overestimate the preference for the triplet states. Moreover, the CO calculations with the UHF method gave a theoretical background for the realization of a ground state with macroscopic spin alignment on the one-dimensional model chains.
| Original language | English |
|---|---|
| Pages (from-to) | 1851-1855 |
| Number of pages | 5 |
| Journal | Journal of Physical Chemistry |
| Volume | 98 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - Jan 1 1994 |
| Externally published | Yes |
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All Science Journal Classification (ASJC) codes
- Engineering(all)
- Physical and Theoretical Chemistry
Cite this
Ferromagnetic coupling through m-phenylene. Molecular and crystal orbital study. / Yoshizawa, Kazunari; Tanaka, Kazuyoshi; Yamabe, Tokio.
In: Journal of Physical Chemistry, Vol. 98, No. 7, 01.01.1994, p. 1851-1855.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Ferromagnetic coupling through m-phenylene. Molecular and crystal orbital study
AU - Yoshizawa, Kazunari
AU - Tanaka, Kazuyoshi
AU - Yamabe, Tokio
PY - 1994/1/1
Y1 - 1994/1/1
N2 - As a study of organic ferromagnetism in a one-dimensional system, magnetic interaction between radical centers through a m-phenylene coupling unit is considered on the basis of the molecular orbital (MO) and the crystal orbital (CO) methods. The semiempirical MO calculations for dimer models show that the exchange integral between radical centers such as C•-H, N•, N•+-H, and N-O• through the m-phenylene coupling unit is positive both in the unrestricted Hartree-Fock (UHF) approach and in the configuration interaction (CI) approach. Although the UHF and the CI methods predicted quite similar triplet geometries, the UHF method was found to overestimate the preference for the triplet states. Moreover, the CO calculations with the UHF method gave a theoretical background for the realization of a ground state with macroscopic spin alignment on the one-dimensional model chains.
AB - As a study of organic ferromagnetism in a one-dimensional system, magnetic interaction between radical centers through a m-phenylene coupling unit is considered on the basis of the molecular orbital (MO) and the crystal orbital (CO) methods. The semiempirical MO calculations for dimer models show that the exchange integral between radical centers such as C•-H, N•, N•+-H, and N-O• through the m-phenylene coupling unit is positive both in the unrestricted Hartree-Fock (UHF) approach and in the configuration interaction (CI) approach. Although the UHF and the CI methods predicted quite similar triplet geometries, the UHF method was found to overestimate the preference for the triplet states. Moreover, the CO calculations with the UHF method gave a theoretical background for the realization of a ground state with macroscopic spin alignment on the one-dimensional model chains.
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UR - http://www.scopus.com/inward/citedby.url?scp=0000661852&partnerID=8YFLogxK
U2 - 10.1021/j100058a022
DO - 10.1021/j100058a022
M3 - Article
AN - SCOPUS:0000661852
VL - 98
SP - 1851
EP - 1855
JO - Journal of Physical Chemistry
JF - Journal of Physical Chemistry
SN - 0022-3654
IS - 7
ER -