New copper(II) coordination compounds with 1,3-bis(5-(pyridin-2-yl)-1,2,4-triazol-3-yl)propane

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• 作者：A. N. Gusev ; V. F. Shul’gin ; I. N. Shcherbakov…
• 关键词：1 ; 2 ; 4 ; triazoles ; copper(II) ; binuclear complexes ; X ; ray diffraction ; exchange interaction ; quantum chemical calculations ; broken symmetry approach
• 刊名：Russian Journal of Coordination Chemistry
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：43
• 期：1
• 页码：37-43
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Physical Chemistry; Inorganic Chemistry;
• 出版者：Pleiades Publishing
• ISSN：1608-3318
• 卷排序：43

文摘

Two new copper(II) complexes with 1,3-bis(5-(pyridin-2-yl)-1,2,4-triazol-3-yl)propane (H₂L), [Cu₂(HL)Cl₃] · H₂O (I) and [Cu(H₂L)](ClO₄)₂ (II), were described. The compounds were characterized by elemental analysis, IR spectroscopy, and magnetochemical data. According to X-ray diffraction data (CIF files CCDC nos. 1497511 (I), 1497512 (II)), complex I is binuclear and the metal cations are bound by the nitrogen atoms of the triazole ring and by the chloride anion. Complex II is mononuclear. Analysis of the temperature dependence of the magnetic susceptibility of I attests to the antiferromagnetic coupling of paramagnetic centers (–2J = 18 cm–1). Exchange channels are analyzed by means of density functional theory (B3LYP/6-311G(d)) using the broken symmetry approach.