title: Structural, IR, and EPR studies of the bis(methoxyacetato)diaquo-copper(II) complex.
abstract: The structure, stability, and the IR, and EPR spectroscopic properties of bis(methoxyacetato)diaquo-copper(II) were studied both experimentally using FT-IR and theoretically using B3LYP/6-31G**, B3LYP/6-311G, BWP91/6-31G** methods. The same approaches were used to calculate the harmonic frequencies and to compare them to the experimental solid state values. The g-tensors are calculated using the NMR/GIAO computational method.
authors.affiliation: Chemistry department, Urmia University, Urmia, 57159-165, Iran.
authors.forename: Z
authors.initials: Z
authors.lastname: Alimohammadi
authors.forename: H
authors.initials: H
authors.lastname: Rahemi
authors.forename: M
authors.initials: M
authors.lastname: Golzan
authors.forename: S F
authors.initials: SF
authors.lastname: Tayyari
authors.forename: M J
authors.initials: MJ
authors.lastname: Riley
mesh_terms: D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D004578:Electron Spin Resonance Spectroscopy / Q000379:methods; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods
chemical_list: D009942:Organometallic Compounds; C540292:diaquabis(methoxyacetato)copper(II); D003300:Copper