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Vol. 28 No. 6 (2016): Vol 28 Issue 6

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Theoretical Study of Interaction of Some Heavy Metals with Carbohydrates in Aqueous Solution

https://doi.org/10.14233/ajchem.2016.1965
Faiza Boukli-Hacene
Laboratory of Naturals Products and Bioactives (LASNABIO), University of Tlemcen, Tlemcen 13000, Algeria
Said Ghalem
Laboratory of Naturals Products and Bioactives (LASNABIO), University of Tlemcen, Tlemcen 13000, Algeria
Meriem Merad
Laboratory of Naturals Products and Bioactives (LASNABIO), University of Tlemcen, Tlemcen 13000, Algeria
Wassila Soufi
Laboratory of Naturals Products and Bioactives (LASNABIO), University of Tlemcen, Tlemcen 13000, Algeria

Corresponding Author(s) : Said Ghalem

s_ghalem2002@yahoo.fr

Asian Journal of Chemistry, Vol. 28 No. 6 (2016): Vol 28 Issue 6

Abstract

HOMO and LUMO energies and densities of frontier orbital of M(II) halides (M = Hg, Cu, Zn, Sn) and a set of the aqueous solution of carbohydrates have been evaluated. The metal-ligand interaction between metal halides and carbohydrates has been studied on the basis of energies and densities of frontier orbitals. The results of HOMO density of frontier orbitals indicate that among carbohydrates, the sequence of donor ability is in the order, maltose > fucose > ribose. In case of transition metal the acceptor strength is in order of copper > tin > mercury > zinc. The magnitude of interaction has been evaluated by lowering of energy and shift in charge, by solving the equation DE = - (cA – cB)2/4(hA + hB) and DN = (cA – cB)/2(hA + hB), respectively.

Keywords

Interactions DFT Metal ions Carbohydrates Energy lowering Charge transfer
Boukli-Hacene, F., Ghalem, S., Merad, M., & Soufi, W. (2016). Theoretical Study of Interaction of Some Heavy Metals with Carbohydrates in Aqueous Solution. Asian Journal of Chemistry, 28(6), 1293–1296. https://doi.org/10.14233/ajchem.2016.1965
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