Quantum chemistry insight into Mg-substitution in chlorophyll by toxic heavy metals: Cd, Hg and Pb
| Autor: | Rim Bechaieb, Azaiez Ben Akacha, Hélène Gérard |
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| Přispěvatelé: | Laboratoire de Spectroscopie Atomique, Moléculaire et Applications (LSAMA), Université de Tunis El Manar (UTM)-Faculté des Sciences Mathématiques, Physiques et Naturelles de Tunis (FST), Université de Tunis El Manar (UTM), Laboratoire de Synthèse Organique et Hétérocyclique, Département de Chimie, Faculté des Sciences Mathématiques, Physiques et Naturelles de Tunis (FST), Université de Tunis El Manar (UTM)-Université de Tunis El Manar (UTM), Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Pheophytin
010304 chemical physics Ligand Inorganic chemistry Binding energy Solvation General Physics and Astronomy Heavy metals 010402 general chemistry 01 natural sciences Quantum chemistry 0104 chemical sciences 3. Good health chemistry.chemical_compound chemistry 13. Climate action Chlorophyll 0103 physical sciences [CHIM]Chemical Sciences Physical and Theoretical Chemistry ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Chemical Physics Letters Chemical Physics Letters, Elsevier, 2016, 663 (03), pp.27-32. ⟨10.1016/j.cplett.2016.09.053⟩ |
| ISSN: | 0009-2614 |
| Popis: | In this paper, we examined the structural, electronic and energetic data associated to the Mg-substitution in chlorophyll by three major toxic pollutants: Cd 2+ , Hg 2+ and Pb 2+ . We evidenced a highly versatile bonding of the cations with the pheophytin ligand, with a strong out-of-plane distortion for Hg and Pb. The binding energies ranged from slightly stronger than Mg 2+ in the case of Hg 2+ to much smaller for Pb 2+ . Nevertheless, our various approaches of free cations solvation allowed us to evidence that Mg-substitution should be possible for all title elements. |
| Databáze: | OpenAIRE |
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