title: Observation of intermolecular charge transfer in a quasi-one-dimensional molecular alloy system.
abstract: X-band single-crystal electron paramagnetic resonance (EPR) studies of the molecular alloy [NO 2BzPy][Au 0.57Ni 0.43(mnt) 2] are presented in this paper. At room temperature, EPR spectra show both intense resonance signals (main signals) and weak satellite quartet lines. The characteristics of both intense and weak EPR signals depend on the magnetic field orientation. The main signals arise from two magnetically nonequivalent [Ni(mnt) 2] (-) anions, and their corresponding principal values of the g tensor are ( g x ') 1 = 2.04653, ( g y ') 1 = 2.00096, and ( g z ') 1 = 2.15319 and ( g x ') 2 = 2.04520, ( g y ') 2 = 1.99734, and ( g z ') 2 = 2.15361, respectively. The weak satellite lines, whose patterns strongly depend on the magnetic field direction, can be attributed to the hyperfine coupling of the electron spin with the (197)Au nucleus of the [Au(mnt) 2] (-) species. Density functional theory calculations for the spin and charge distributions of the dimer {[Ni(mnt) 2][Au(mnt) 2]} (2-) indicate that the hyperfine interaction of the electron spin with the (197)Au nuclear spins is caused, in part, by the charge transfer between the [Ni(mnt) 2] (-) and the [Au(mnt) 2] (-) species.
authors.affiliation: College of Science, Nanjing University of Technology, People's Republic of China. xmren@njut.edu.cn
authors.forename: Xiaoming
authors.initials: X
authors.lastname: Ren
authors.forename: Yunxia
authors.initials: Y
authors.lastname: Sui
authors.forename: Guangxiang
authors.initials: G
authors.lastname: Liu
authors.forename: Jingli
authors.initials: J
authors.lastname: Xie
mesh_terms: D000497:Alloys / Q000737:chemistry*; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D004578:Electron Spin Resonance Spectroscopy; D006046:Gold / Q000737:chemistry*; D008280:Magnetics; D008956:Models, Chemical; D015394:Molecular Structure; D009532:Nickel / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D000497:Alloys; D009942:Organometallic Compounds; D006046:Gold; D009532:Nickel