| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1341079 | Polyhedron | 2005 | 6 Pages |
Abstract
In order to inquire into the mechanism of the change in the magnetism of spiro-biphenalnyls, intermolecular magnetic interaction is investigated in terms of the effective exchange integral of the Heisenberg model for dimeric pairs of diethyl-substituted spiro-biphenalenyl. Variation of the magnetic interaction with respect to temperature is evaluated for X-ray crystallographic structures at several temperature points by Kohn-Sham hybrid-DFT. The intermolecular magnetic interactions were calculated for the Ï-dimers to be antiferromagnetic at each temperature.
Related Topics
Physical Sciences and Engineering
Chemistry
Inorganic Chemistry
Authors
Takeshi Taniguchi, Takashi Kawakami, Kizashi Yamaguchi,