title: Synthesis, crystal structure, magnetic properties and theoretical studies on a one-dimensional polynuclear copper(II) complex [Cu2(mu1,3-SCN)2(mu'1,3-SCN)2(MPyO)2]n.
abstract: A new one-dimensional polynuclear copper(II) complex [Cu(2)(mu(1,3)-SCN)(2)(mu'(1,3)-SCN)(2)(MPyO)(2)](n)(where MPyO = 4-methylpyridine N-oxide) has been synthesized and its crystal structure determined by X-ray crystallography. In the complex there exist two kinds of bridging coordination modes, namely, mu(1,3)-SCN(-) equatorial-equatorial (EE) bridging ligand and micro'(1,3)-SCN(-) equatorial-axial (EA) bridging ligand. Two micro(1,3)-SCN(-) EE bridging ligands coordinate two copper(II) ions in a binuclear unit, and the S atoms from the micro'(1,3)-SCN(-) EA bridging ligands as axial coordinated atoms link the binuclear units into one-dimensional chains. The ESR spectra have been investigated, and variable temperature (4-300 K) magnetic measurements were analyzed using a binuclear Cu(ii) magnetic interaction formula and indicate the existence of strong antiferromagnetic coupling with 2J=- 216.00 cm(-1) between bridged copper(II) ions. Density functional calculations have been carried out on this binuclear unit, yielding a similar singlet-triplet splitting. The mechanism of strong antiferromangetic interaction is revealed according to the calculations.
authors.affiliation: Department of Chemistry, Shandong Normal University, Jinan, PR China. shijingmin@beelink.com
authors.forename: Jing-Min
authors.initials: JM
authors.lastname: Shi
authors.forename: You-Min
authors.initials: YM
authors.lastname: Sun
authors.forename: Zhe
authors.initials: Z
authors.lastname: Liu
authors.forename: Lian-Dong
authors.initials: LD
authors.lastname: Liu
authors.forename: Wei
authors.initials: W
authors.lastname: Shi
authors.forename: Peng
authors.initials: P
authors.lastname: Cheng
mesh_terms: D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D007501:Iron / Q000737:chemistry; D008024:Ligands; D008280:Magnetics; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000138:chemical synthesis*; D011725:Pyridines / Q000737:chemistry*; D013696:Temperature; D013861:Thiocyanates / Q000737:chemistry*
chemical_list: D008024:Ligands; D009942:Organometallic Compounds; D011725:Pyridines; D013861:Thiocyanates; D003300:Copper; C013229:pyridine N-oxide; D007501:Iron