Prediction of Solubility Properties from Transfer Energies for Acidic Phosphorus-Containing Rare-Earth Extractants Using Implicit Solvation Model

被引：4

作者：

Yu, Donghai ^{[1
]}

Du, Ruobing ^{[1
]}

Zhang, Suhui ^{[1
]}

Lu, Renjie ^{[1
]}

An, Huaying ^{[1
]}

Xiao, Ji-Chang ^{[1
]}

机构：

[1] Chinese Acad Sci, Shanghai Inst Organ Chem, Key Lab Organofluorine Chem, 345 Lingling Rd, Shanghai 200032, Peoples R China

来源：

SOLVENT EXTRACTION AND ION EXCHANGE | 2016年 / 34卷 / 04期

关键词：

Solubility; transfer energies; phosphorus-containing rare-earth extractants; implicit solvation model; IN-SILICO PREDICTION; INTRINSIC AQUEOUS SOLUBILITY; MOLECULAR-ORBITAL METHODS; WATER SOLUBILITY; DRUG SOLUBILITY; PARTITION; THERMODYNAMICS; LIGAND;

D O I：

10.1080/07366299.2016.1156420

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The differences of thermodynamics energies from the pure phase to a solution were used to predict the solubility properties of acidic phosphorus-containing rare-earth extractants. Four solvents, namely tributylphosphate, n-dodecane, toluene, and n-octanol were used. The thermodynamic cycle of the implicit solvation model and the structure model with short carbon chains were used. The relationship obtained by simulation of the solubility properties and extractant structures agreed qualitatively with reported experimental results. These results provide guidance for the design of new efficient extractants.

引用

页码：347 / 354

页数：8