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

• Published in: Russian journal of coordination chemistry Vol. 43; no. 1; pp. 37 - 43
• Main Authors: Gusev, A. N., Shul’gin, V. F., Shcherbakov, I. N., Lysenko, K. A., Minin, V. V., Eremenko, I. L.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 2017; Springer Nature B.V
• Subjects: Antiferromagnetism; Chemistry; Chemistry and Materials Science; Coordination compounds; Infrared spectroscopy; Inorganic Chemistry; Physical Chemistry; Temperature dependence; 1,2,4-triazoles; broken symmetry approach; binuclear complexes; X-ray diffraction; exchange interaction; quantum chemical calculations; copper(II)
• ISSN: 1070-3284; 1608-3318
• DOI: 10.1134/S1070328417010043

Two new copper(II) complexes with 1,3-bis(5-(pyridin-2-yl)-1,2,4-triazol-3-yl)propane (H 2 L), [Cu 2 (HL)Cl 3 ] · H 2 O ( I ) and [Cu(H 2 L)](ClO 4 ) 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 (–2 J = 18 cm –1 ). Exchange channels are analyzed by means of density functional theory (B3LYP/6-311G(d)) using the broken symmetry approach.