Free Energy Calculations and Conformational Analysis of Dibenzo-30-crown-10 with Sm2+, Eu2+, and Three Halide Salts in THF Using the AMOEBA Force Field

Crown ether complexes have been tailored for use in industrial separations of lanthanides (Ln) as a part of rare earth mining and refining. Dibenzo-30-crown-10 (DB30C10) is one of the most efficient complexants for the separation of rare earth mixtures based on the cation size. To understand the ori...

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Veröffentlicht in:	The journal of physical chemistry. B 2023-06, Vol.127 (25), p.5676-5683
Hauptverfasser:	Arabzadeh, Hesam, Sperling, Joseph M., Acevedo, Orlando, Albrecht-Schönzart, Thomas E.
Format:	Artikel
Sprache:	eng
Schlagworte:	B: Liquids Chemical and Dynamical Processes in Solution
Online-Zugang:	Volltext
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