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Structural, IR, and EPR studies of the bis(methoxyacetato)diaquo-copper(II) complex

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...

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Published in:	Journal of molecular modeling 2009-04, Vol.15 (4), p.391-395
Main Authors:	Alimohammadi, Z., Rahemi, H., Golzan, M., Tayyari, S. F., Riley, M. J.
Format:	Article
Language:	English
Subjects:	Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Computer Simulation Copper - chemistry Electron Spin Resonance Spectroscopy - methods Molecular Medicine Molecular Structure Organometallic Compounds - chemistry Original Paper Spectroscopy, Fourier Transform Infrared - methods Theoretical and Computational Chemistry
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description	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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subjects	Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Computer Simulation Copper - chemistry Electron Spin Resonance Spectroscopy - methods Molecular Medicine Molecular Structure Organometallic Compounds - chemistry Original Paper Spectroscopy, Fourier Transform Infrared - methods Theoretical and Computational Chemistry
title	Structural, IR, and EPR studies of the bis(methoxyacetato)diaquo-copper(II) complex
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