Ferromagnetic Exchange in Two Dicopper(II) Complexes Using a μ-Alkoxo-μ-7-azaindolate Bridge

Inorganic Chemistry

Volumn 43, Issue 9, 2004, Pages 2759-2761

  Chou, Yi Chian ^a   Huang, Shu Fei ^a   Koner, Rajesh ^b   Lee, Gene Hsiang ^c   Wang, Yu ^c   Mohanta, Sasankasekhar ^b   Wei, Ho Hsiang ^a  

^a TAMKANG UNIVERSITY   (Taiwan)

^b UNIVERSITY OF CALCUTTA   (India)

^c NATIONAL TAIWAN UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

7 AZAINDOLATE DERIVATIVE; COPPER COMPLEX; INDOLE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; COMPLEX FORMATION; MAGNETISM; REACTION ANALYSIS; SYNTHESIS;

EID: 2142752371     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic035322t     Document Type: Article

References (31)

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24. C=N). Single crystals of 1 were prepared by diffusing acetontrile into a dimethylformamide solution of the green crystalline compound.
25. -1, R1 (I > 2σ(I), 8158 unique reflections) = 0.0697 and wR2 (all data) = 0.1801. Data were collected on a Siemens Smart CCD and a Bruker Smart CCD diffractometer, respectively, for 1 and 2.
26. Although TIP, in principle, should be the same for the two complexes, the global minimizations take place with the reported values. However, if TIP is neglected, the fittings become slightly inferior in the 250-300 K range: the introduction of TIP has practically no effect on the other parameters.
27. DFT calculation was performed by the Gaussian 03 program, Gaussian, Inc., Pittsburgh, PA, 2003. Method: Becke's three parameter hybrid functional using the LYP correlation functional (Becke, A. D. J. Chem. Phys. 1993, 98, 5648). Wave function: restricted closed shell. Basis set: split valence basis set 6-31G (Binning, R. C., Jr.; Curtiss, L. A. J. Comput. Chem. 1990, 11, 1206 and references therein). Structural parameters (atom, xyz coordinates): C, -2.37903, 2.71996, -1.06640; C, -2.31482, 4.07941, -0.87895; C, -1.18943, 4.67241, -0.38632; C, -0.20217, 2.47028, -0.44452; C, -0.09465, 3.87240, -0.15411; C, 1.23852, 4.04638, 0.36703; C, 1.82552, 2.80587, 0.32957; H, -3.18422, 2.35514, -1.35893; H, -3.05184, 4.60532, -1.09216; H, -1.16204, 5.58638, -0.21360; H, 1.62240, 4.83920, 0.66792; H, 2.69426, 2.63684, 0.61385; N, -1.34165, 1.87950, -0.85118; N, 0.97517, 1.82991, -0.18201.
28. DFT calculation was performed by the Gaussian 03 program, Gaussian, Inc., Pittsburgh, PA, 2003. Method: Becke's three parameter hybrid functional using the LYP correlation functional (Becke, A. D. J. Chem. Phys. 1993, 98, 5648). Wave function: restricted closed shell. Basis set: split valence basis set 6-31G (Binning, R. C., Jr.; Curtiss, L. A. J. Comput. Chem. 1990, 11, 1206 and references therein). Structural parameters (atom, xyz coordinates): C, -2.37903, 2.71996, -1.06640; C, -2.31482, 4.07941, -0.87895; C, -1.18943, 4.67241, -0.38632; C, -0.20217, 2.47028, -0.44452; C, -0.09465, 3.87240, -0.15411; C, 1.23852, 4.04638, 0.36703; C, 1.82552, 2.80587, 0.32957; H, -3.18422, 2.35514, -1.35893; H, -3.05184, 4.60532, -1.09216; H, -1.16204, 5.58638, -0.21360; H, 1.62240, 4.83920, 0.66792; H, 2.69426, 2.63684, 0.61385; N, -1.34165, 1.87950, -0.85118; N, 0.97517, 1.82991, -0.18201.
29. (a) Bertrand, J. A.; Kirkwood, C. E. Inorg. Chim. Acta 1972, 6, 248.
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31. Weak ferromagnetism in μ-alkoxo/hydroxo-μ-carboxylato compounds arises due to orbital countercomplementarity (carboxylate HOMO is symmetric (refs 3c, d, and k)).