title: Stepwise formation of a pentanuclear Ni4Cu heterometallic complex exhibiting a vertex-sharing defective double-cubane core and diphenoxo- and phenoxo/azide bridging groups: a magnetostructural and DFT theoretical study.
abstract: Sequential reaction of a N5O3 octadentate tripodal ligand with Ni(2+) and subsequently with Cu(2+) and azide ligand afforded the first example of a heterobridged (phenoxo/μ(1,1)-azido) pentanuclear heterometallic (Ni4Cu) compound, which exhibits a centrosymmetric vertex-sharing defective double-cubane structure. The study of the magnetic properties reveals that the compound shows ferromagnetic interaction interactions, leading to an S = 9/2 spin ground state. Density functional theory calculations on the X-ray structure and model compounds predict ferromagnetic interactions through the magnetic exchange pathways involving each couple of metal ions.
authors.affiliation: Department of Chemistry, Visva Bharati University, Santiniketan 731 235, India.
authors.forename: Koushik
authors.initials: K
authors.lastname: Pramanik
authors.forename: Pijush
authors.initials: P
authors.lastname: Malpaharia
authors.forename: Antonio J
authors.initials: AJ
authors.lastname: Mota
authors.forename: Enrique
authors.initials: E
authors.lastname: Colacio
authors.forename: Babulal
authors.initials: B
authors.lastname: Das
authors.forename: F
authors.initials: F
authors.lastname: Lloret
authors.forename: Swapan K
authors.initials: SK
authors.lastname: Chandra
mesh_terms: D001386:Azides / Q000737:chemistry; D056831:Coordination Complexes / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy; D015394:Molecular Structure; D009532:Nickel / Q000737:chemistry*; D011789:Quantum Theory; D013237:Stereoisomerism
chemical_list: D001386:Azides; D056831:Coordination Complexes; D008024:Ligands; D003300:Copper; D009532:Nickel