Crystal and molecular structure and magnetic exchange properties of bis(di-μ-ethoxo-bis(3,5-di-tert-butylsemiquinonato)dicopper(II)) complex.: A synergy between DFT and experimental magnetochemistry

被引：28

作者：

Bencini, A ^{[1
]}

Dei, A ^{[1
]}

Sangregorio, C ^{[1
]}

Totti, F ^{[1
]}

Vaz, MGF ^{[1
]}

机构：

[1] Univ Florence, Dipartimento Chim, INSTM Res Unit, I-50019 Florence, Italy

来源：

INORGANIC CHEMISTRY | 2003年 / 42卷 / 24期

关键词：

D O I：

10.1021/ic034447v

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The compound bis(di-mu-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 C-2/c, with a = 37.736(8) Angstrom, b = 9.173(2) Angstrom, c = 23.270(5) Angstrom, beta = 122.24(3)degrees. The structure can be described as a Lewis adduct between two dinuclear [Cu(DBSQ)(C2H5O)](2) units (DBSQ = 3,54-tert-butyl-semiquinonato). 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.

引用

页码：8065 / 8071

页数：7

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