Structural, IR, and EPR studies of the bis(methoxyacetato)diaquo-copper(II) complex |
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| Authors: | Z. Alimohammadi H. Rahemi M. Golzan S. F. Tayyari M. J. Riley |
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| Affiliation: | (1) Chemistry department, Urmia University, Urmia, 57159-165, Iran;(2) Physics department, Urmia University, Urmia, 57159-165, Iran;(3) Chemistry Department, Ferdousi University, Meshhad, 91775-1436, Iran;(4) Chemistry Department, the University of Queensland, Brisbane, Qld, 4072, Australia |
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| 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. |
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| Keywords: | Bis(methoxyacetato)diaquo-copper(II) DFT EPR IR |
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