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.
|Number of pages||6|
|Journal||Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals|
|Publication status||Published - Dec 1 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