Molecular Dynamics and Free Energy Calculations of Dicyclohexano-18-crown-6 Diastereoisomers with Sm2+, Eu2+, Dy2+, Yb2+, Cf2+, and Three Halide Salts in Tetrahydrofuran and Acetonitrile Using the AMOEBA Force Field-Reference-Cited by-同舟云学术

Molecular Dynamics and Free Energy Calculations of Dicyclohexano-18-crown-6 Diastereoisomers with Sm²⁺, Eu²⁺, Dy²⁺, Yb²⁺, Cf²⁺, and Three Halide Salts in Tetrahydrofuran and Acetonitrile Using the AMOEBA Force Field

Published:2022-12-12 Issue:50 Volume:126 Page:10721-10731
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Arabzadeh Hesam¹^ORCID,Walker Brandon²,Sperling Joseph M.¹^ORCID,Acevedo Orlando³^ORCID,Ren Pengyu²^ORCID,Yang Wei¹⁴^ORCID,Albrecht-Schönzart Thomas E.¹^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida32306, United States

2. Department of Biomedical Engineering, University of Texas at Austin, Austin, Texas78712, United States

3. Department of Chemistry, University of Miami, Coral Gables, Florida33146, United States

4. Institute of Molecular Biophysics, Florida State University, Tallahassee, Florida32306, United States

Funder

Basic Energy Sciences

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.2c04613

Reference64 articles.

1. Cyclic polyethers and their complexes with metal salts

2. Crown polyether chemistry. Potassium permanganate oxidations in benzene

3. Separation of thorium from lanthanides by solvent extraction with ionizable crown ethers

4. Lanthanide Ion Interaction with a Crown Ether Methacrylic Polymer, Poly(1,4,7,10-tetraoxacyclododecan-2-ylmethyl methacrylate), as Seen by Spectroscopic, Calorimetric, and Theoretical Studies

5. Separation of components of the solution modeling PUREX raffinate via extraction by crown ethers to 1,1,7-trihydrododecafluoroheptanol

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