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

• Vasil'chenko I.S. (Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation)
• Burlov A.S. (Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation, Southern Scientific Center, Russian Academy of Sciences, Rostov-on-Don, Russian Federation)
• Shestakova T.E. (Pedagogical Institute, Southern Federal University, Rostov-on-Don, Russian Federation)
• Ikorskii V.N. (International Tomography Center, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russian Federation)
• Kuz'menko T.A. (Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation)
• Vlasenko V.G. (Research Institute of Physics, Southern Federal University, Rostov-on-Don, Russian Federation)
• Bozhenko K.V. (Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russian Federation)
• Divaeva L.N. (Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation)
• Morkovnik A.S. (Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation)
• Bogomyakov A.S. (International Tomography Center, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russian Federation)
• Garnovskii D.A. (Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation, Southern Scientific Center, Russian Academy of Sciences, Rostov-on-Don, Russian Federation)
• Uraev A.I. (Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation, Southern Scientific Center, Russian Academy of Sciences, Rostov-on-Don, Russian Federation)
• Pirog I.V. (Research Institute of Physics, Southern Federal University, Rostov-on-Don, Russian Federation)
• Borodkin G.S. (Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation)
• Utenyshev A.N. (Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russian Federation)
• Borodkina I.G. (Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation)
• Karpov O.A. (Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation)
• Khrulev A.A. (Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russian Federation)
• Uflyand I.E. (Pedagogical Institute, Southern Federal University, Rostov-on-Don, Russian Federation)
• Garnovskii A.D. (Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation, Southern Scientific Center, Russian Academy of Sciences, Rostov-on-Don, Russian Federation)
• Aldoshin S.M. (Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russian Federation)
• Minkin V.I. (Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation, Southern Scientific Center, Russian Academy of Sciences, Rostov-on-Don, Russian Federation)

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