Theoretical investigation of geometric configurations and vibrational spectra in citric acid complexes
The performance of advanced electronic ceramics is directly related to the synthesis route employed. Sol-gel methods are widely used for this purpose. However, the physicochemical intermediate steps are still not well understood. Better understanding and control of these processes can improve the final quality of samples. In this work, we studied theoretically the formation of metal complexes between citric acid and lithium or barium metal cations with different citric acid/metal proportions, using Density Functional Theory electronic structure calculations. Infrared and Raman scattering spectra were simulated for the more stable geometric configurations. Using this methodology, we identified some features of complexes formed in the synthesis process. Our results show that the complexes can be distinguished by changes in the bands assigned to C=O, COH-, and COO- group vibrations. An estimate of the most stable complexes is made based on total energy.
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ABM, ABC, ABPol
2014
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oai:scielo:S1516-143920140003000032014-06-18Theoretical investigation of geometric configurations and vibrational spectra in citric acid complexesFerreira,Rodrigo MarquesMotta,MayconBatagin-Neto,AugustoGraeff,Carlos Frederico de OliveiraLisboa-Filho,Paulo NoronhaLavarda,Francisco Carlos advanced electronic ceramics density functional theory infrared spectra simulations Raman spectra simulations sol-gel barium complex The performance of advanced electronic ceramics is directly related to the synthesis route employed. Sol-gel methods are widely used for this purpose. However, the physicochemical intermediate steps are still not well understood. Better understanding and control of these processes can improve the final quality of samples. In this work, we studied theoretically the formation of metal complexes between citric acid and lithium or barium metal cations with different citric acid/metal proportions, using Density Functional Theory electronic structure calculations. Infrared and Raman scattering spectra were simulated for the more stable geometric configurations. Using this methodology, we identified some features of complexes formed in the synthesis process. Our results show that the complexes can be distinguished by changes in the bands assigned to C=O, COH-, and COO- group vibrations. An estimate of the most stable complexes is made based on total energy.info:eu-repo/semantics/openAccessABM, ABC, ABPolMaterials Research v.17 n.3 20142014-06-01info:eu-repo/semantics/articletext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392014000300003en10.1590/S1516-14392014005000056 |
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Ferreira,Rodrigo Marques Motta,Maycon Batagin-Neto,Augusto Graeff,Carlos Frederico de Oliveira Lisboa-Filho,Paulo Noronha Lavarda,Francisco Carlos |
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Ferreira,Rodrigo Marques Motta,Maycon Batagin-Neto,Augusto Graeff,Carlos Frederico de Oliveira Lisboa-Filho,Paulo Noronha Lavarda,Francisco Carlos Theoretical investigation of geometric configurations and vibrational spectra in citric acid complexes |
author_facet |
Ferreira,Rodrigo Marques Motta,Maycon Batagin-Neto,Augusto Graeff,Carlos Frederico de Oliveira Lisboa-Filho,Paulo Noronha Lavarda,Francisco Carlos |
author_sort |
Ferreira,Rodrigo Marques |
title |
Theoretical investigation of geometric configurations and vibrational spectra in citric acid complexes |
title_short |
Theoretical investigation of geometric configurations and vibrational spectra in citric acid complexes |
title_full |
Theoretical investigation of geometric configurations and vibrational spectra in citric acid complexes |
title_fullStr |
Theoretical investigation of geometric configurations and vibrational spectra in citric acid complexes |
title_full_unstemmed |
Theoretical investigation of geometric configurations and vibrational spectra in citric acid complexes |
title_sort |
theoretical investigation of geometric configurations and vibrational spectra in citric acid complexes |
description |
The performance of advanced electronic ceramics is directly related to the synthesis route employed. Sol-gel methods are widely used for this purpose. However, the physicochemical intermediate steps are still not well understood. Better understanding and control of these processes can improve the final quality of samples. In this work, we studied theoretically the formation of metal complexes between citric acid and lithium or barium metal cations with different citric acid/metal proportions, using Density Functional Theory electronic structure calculations. Infrared and Raman scattering spectra were simulated for the more stable geometric configurations. Using this methodology, we identified some features of complexes formed in the synthesis process. Our results show that the complexes can be distinguished by changes in the bands assigned to C=O, COH-, and COO- group vibrations. An estimate of the most stable complexes is made based on total energy. |
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ABM, ABC, ABPol |
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2014 |
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http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392014000300003 |
work_keys_str_mv |
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