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Complexation of Sm^(3+) and pamidronate: A DFT study

Complexation of Sm^(3+) and pamidronate: A DFT study
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摘要 We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental p K a values pamidronate was expected to exist in aqueous solution, at physiologically relevant p H, in its di- and tri-protonated forms(denoted by H3 L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2 L and H3 L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2 L and H3 L complexes(CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental p K a values pamidronate was expected to exist in aqueous solution, at physiologically relevant p H, in its di- and tri-protonated forms(denoted by H3 L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2 L and H3 L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2 L and H3 L complexes(CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution.
出处 《Journal of Rare Earths》 SCIE EI CAS CSCD 2015年第3期310-319,共10页 稀土学报(英文版)
关键词 samarium radiopharmaceutical bisphosphonates solvent effects rare earths samarium radiopharmaceutical bisphosphonates solvent effects rare earths
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