title: Crystal and molecular structure and magnetic exchange properties of bis(di-micro-ethoxo-bis(3,5-di-tert-butylsemiquinonato)dicopper(II)) complex. A synergy between DFT and experimental magnetochemistry.
abstract: The compound bis(di-micro-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) A, b = 9.173(2) A, c = 23.270(5) A, beta = 122.24(3) degrees. The structure can be described as a Lewis adduct between two dinuclear [Cu(DBSQ)(C(2)H(5)O)](2) units (DBSQ = 3,5-di-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.
authors: INSTM Research Unit, Dipartimento di Chimica Università degli Studi di Firenze, via della Lastruccia 3, 50019 Sesto Fiorentino, Florence, Italy. alessandro.bencini@unifi.it
authors: Alessandro
authors: A
authors: Bencini
authors: Andrea
authors: A
authors: Dei
authors: Claudio
authors: C
authors: Sangregorio
authors: Federico
authors: F
authors: Totti
authors: Maria G F
authors: MG
authors: Vaz