Computational spectroscopic study of copper, cadmium, lead and zinc interactions in the environment
Ibrahim, Medhat; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes;
Abstract
Molecular modelling has been used to investigate the interactions of various heavy metals, in order to understand and possibly to control the nature and behaviour of metals, especially in the aquatic environment. The interactions of copper, cadmium, lead and zinc with organic acids were studied using density functional theory (DFT) calculations. Carboxylic acid was used as a model molecule. The structure of each metal carboxylate was optimized and the vibrational spectrum calculated. The results indicate that there is a shift in the calculated vs(C=O) of metal carboxylates compared with that of carboxylic acid. It was also found that hexaaqua structures of both cadmium and zinc are stable whereas those of copper and lead are not. Furthermore, dipole moment calculations indicate that cadmium carboxylate dihydrate is more representative of cadmium interactions in the aquatic environment. Moreover, hexaaquo cadmium could further interact with surrounding molecules in the aquatic environment. Copyright © 2005 Inderscience Enterprises Ltd.
Other data
Title | Computational spectroscopic study of copper, cadmium, lead and zinc interactions in the environment | Authors | Ibrahim, Medhat; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes | Keywords | Carboxylic group;Vibrational spectra;Total dipole moment;Heavy metals | Issue Date | 1-Jan-2005 | Journal | International Journal of Environment and Pollution Research | ISSN | 09574352 | DOI | 10.1504/IJEP.2005.007604 | Scopus ID | 2-s2.0-21344469241 |
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