Тип публикации: статья из журнала
Год издания: 2010
Идентификатор DOI: 10.1134/S107032841003005X.
Ключевые слова: Ab initio, Azomethines, B3LYP/LanL2DZ, Chelate complex, Copper complexes, Geometry optimization, Magnetochemical properties, Quantum-chemical techniques, Temperature range, Thiones, Triplet state, Metal complexes, Structural optimization, Copper compounds
Аннотация: Azomethine derivatives of 4-amino-1,2,4-triazole-3-thiones (H2L) and their metal complexes were obtained. The stabilities of the ligand conformers were calculated using quantum-chemical techniques. Ab initio (B3LYP/LANL2DZ) calculations of the complexes in the lower singlet and triplet states were performed with full geometry optimПоказать полностьюization. The structures and magnetochemical properties of the chelate complexes obtained were examined over a wide temperature range.
Журнал: Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
Выпуск журнала: Vol. 36, Is. 3
Номера страниц: 189-197