On the conformation of the actinide-selective hydrophilic SO3-Ph-BTP ligand in aqueous solution. A computational study
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- 作者：Joanna E. Rodea ; j.rode@ichtj.waw.pl" class="auth_mail" title="E-mail the corresponding author ; Jerzy Narbutta ; Marta K. Dudekb ; c ; Sławomir Kaźmierskib ; Jan Cz. Dobrowolskia ; d
- 关键词：SO3-Ph-BTP ; DFT ; Hydration ; Protonation ; Solvent extraction ; NMR
- 刊名：Journal of Molecular Liquids
- 出版年：2016
- 出版时间：July 2016
- 年：2016
- 卷：219
- 期：Complete
- 页码：224-231
- 全文大小：1081 K
文摘
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Conformation and hydration of actinide-selective SO3-Ph-BTP ligand was studied computationally.
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The combined model with explicit first solvation sphere and continuous bulk water was adopted.
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The ligand in water adopts the conformation known from metal complexes with the BTP-like ligands.
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The SO3-Ph-BTP ligand in water is surrounded by hydronium ions.
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The metal ions compete with the hydronium ion for the position at the ligand center.