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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Bibliographic Details
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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Summary: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.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-008-0413-x