| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5390664 | Chemical Physics Letters | 2006 | 5 Pages |
Abstract
Strong influences of bridging ligands L on the magnetism of two Ni9 complexes, Ni9L2(O2CMe)8 {(2-py)2CO2}4 (L=OHâ1 and N3-2) are demonstrated by magnetic interactions. Effective exchange integrals J for 1 and 2 are determined non-empirically using UB3LYP and UBLYP. The calculated magnetic susceptibility for 1 is wholly consistent with the experimental values. Although the ground spin state of 2 obtained using the calculated J values agrees with the experimental SÂ =Â 9 state, fitting of the J values to the experimental magnetic susceptibility curve indicates weak antiferromagnetic interactions via the azido ligands.
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Physical and Theoretical Chemistry
Authors
Mitsuo Shoji, Kenichi Koizumi, Tomohiro Hamamoto, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi,