Proceeding of EDISON Challenge (EDISON SW 활용 경진대회 논문집)
- 2013.04a
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- Pages.25-35
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- 2013
Magnetic Coupling in Oxoverdazyl-Benzene-Oxoverdazyl Diradical Systems: A DFT Study
- Park, Young Geun (Department of Chemistry, Sungkyunkwan University) ;
- Ko, Kyoung Chul (Department of Chemistry, Sungkyunkwan University)
- Published : 2013.04.17
Abstract
The intramolecular magnetic coupling constant (J) values of diradical-based magnet models (S1-S5) were studied using unrestricted density functional theory. The model systems were designed with series of oxoverdazyl radicals (o-Ver(N) and o-Ver(C)) linked through a benzene coupler. They were divided according to either connectivity of the radical (C or N) or geometrical topology (meta- and para-) of benzene coupler. Reasonable relationship was found between spin density distribution and sign of J value. With our results we determined ferromagnetic (positive J value) and antiferromagnetic (negative J value) interactions. J values were also calculated along the twisting movement by the scan of dihedral angles between the radical and the coupler. An overall trend was found as absolute value of J decreased over increasing torsion angles.