Journal of Molecular Modeling, ( ISI ), No (15), Year (2009-2) , Pages (391-395)
Title : ( Structural, IR, and EPR studies of the bis(methoxyacetato)diaquo-copper(II) complex )
Authors: علیمحمدی , هدایت راحمی , گلزن , Sayyed Faramarz Tayyari , M. J. Riley ,
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Abstract
The structure, stability, and the IR, and EPR spectroscopic properties of bis(methoxyacetato)diaquocopper(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.
