The compound bis(di-í-ethoxo-bis(3,5-di-tert-butylsemiquinonato)dicopper(II)) has been synthesized and its structure was determined by single-crystal X-ray diffraction. The compound crystallizes in the monoclinic system, space group C2/c, with a ) 37.736(8) Å, b ) 9.173(2) Å, c ) 23.270(5) Å, â ) 122.24(3)°. The structure can be described as a Lewis adduct between two dinuclear [Cu(DBSQ)(C2H5O)]2 units (DBSQ ) 3,5-di-tert-butylsemiquinonato). The temperature dependence of the magnetic susceptibility was efficiently analyzed by a combined DFT/experimental approach, showing that a rather strong ferromagnetic interaction exists between the DBSQ- and the copper(II) ions modulated by an antiferromagnetic interaction between the two copper(II) ions of the dinuclear units. Weak antiferromagnetism between the two units in the unit cell was measured.
Crystal and Molecular Structure and Magnetic Exchange Properties of Bis(di- -ethoxo-bis(3,5-di-tert-butylsemiquinonato)dicopper(II)) Complex. A Synergy between DFT and Experimental Magnetochemistry / A. BENCINI; A. DEI; C. SANGREGORIO; F. TOTTI; M. G. F. VAZ. - In: INORGANIC CHEMISTRY. - ISSN 0020-1669. - STAMPA. - 42:(2003), pp. 8065-8071. [10.1021/ic034447v]
Crystal and Molecular Structure and Magnetic Exchange Properties of Bis(di- -ethoxo-bis(3,5-di-tert-butylsemiquinonato)dicopper(II)) Complex. A Synergy between DFT and Experimental Magnetochemistry
BENCINI, ALESSANDRO;DEI, ANDREA;SANGREGORIO, CLAUDIO;TOTTI, FEDERICO;
2003
Abstract
The compound bis(di-í-ethoxo-bis(3,5-di-tert-butylsemiquinonato)dicopper(II)) has been synthesized and its structure was determined by single-crystal X-ray diffraction. The compound crystallizes in the monoclinic system, space group C2/c, with a ) 37.736(8) Å, b ) 9.173(2) Å, c ) 23.270(5) Å, â ) 122.24(3)°. The structure can be described as a Lewis adduct between two dinuclear [Cu(DBSQ)(C2H5O)]2 units (DBSQ ) 3,5-di-tert-butylsemiquinonato). The temperature dependence of the magnetic susceptibility was efficiently analyzed by a combined DFT/experimental approach, showing that a rather strong ferromagnetic interaction exists between the DBSQ- and the copper(II) ions modulated by an antiferromagnetic interaction between the two copper(II) ions of the dinuclear units. Weak antiferromagnetism between the two units in the unit cell was measured.File | Dimensione | Formato | |
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