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

Alessandro Bencini; Andrea Dei; Claudio Sangregorio; Federico Totti; Maria G F Vaz

doi:10.1021/ic034447v

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

Inorg Chem. 2003 Dec 1;42(24):8065-71. doi: 10.1021/ic034447v.

Authors

Alessandro Bencini¹, Andrea Dei, Claudio Sangregorio, Federico Totti, Maria G F Vaz

Affiliation

¹ INSTM Research Unit, Dipartimento di Chimica Università degli Studi di Firenze, via della Lastruccia 3, 50019 Sesto Fiorentino, Florence, Italy. alessandro.bencini@unifi.it

PMID: 14632527
DOI: 10.1021/ic034447v

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.