Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis

Literature Information

Publication Date 2014-01-30
DOI 10.1039/C3CP54958E
Impact Factor 3.676
Authors

Cesar Beuchat, Laura Gagliardi


View Original

Abstract

The hydration structure of two actinoid ions of different charge, Cm(III) and Th(IV), was investigated. Density Functional Theory, DFT-based molecular dynamics and the single sweep method were used to obtain free energy landscapes of ion–water coordination. Free energy curves as a function of the ion–water coordination number were obtained for both ions. The number of water molecules in the first coordination shell of Cm(III) varies between 8 and 10. For Th(IV), on the other hand, the 9-fold structure is stable and only the 10-fold structure seems to be accessible with a small but non-negligible free energy barrier. Finally, by combining molecular dynamics simulations with electronic structure calculations, we showed that the differences between Cm(III) and Th(IV) are mainly due to electrostatic effects. Cm(III) is less charged and it has fewer water molecules in its first shell, while Th(IV) has more water molecules because of a stronger electrostatic interaction.

Related Literature

Shape-dependent magnetic properties of low-dimensional nanoscale Prussian blue (PB) analogue SmFe(CN)6·4H2O

Hao-Ling Sun, Hongtao Shi, Fei Zhao, Limin Qi, Song Gao

2005-07-28 Communication

DOI: 10.1039/B507240A

(Z)-Selective cross-dimerization of arylacetylenes with silylacetylenes catalyzed by vinylideneruthenium complexes

Hiroyuki Katayama, Hiroshi Yari, Masaki Tanaka, Fumiyuki Ozawa

2005-07-28 Communication

DOI: 10.1039/B504436G

Enclathration of morpholinium cations by Dianin's compound: salt formation by partial host-to-guest proton transfer

Gareth O. Lloyd, Martin W. Bredenkamp, Leonard J. Barbour

2005-07-13 Communication

DOI: 10.1039/B507726E

Solid-state 87Rb NMR signatures for rubidium cations bound to a G-quadruplex

Ramsey Ida, Gang Wu

2005-08-02 Communication

DOI: 10.1039/B505674H

Front cover

Cover

DOI: 10.1039/B511051N

PNA C–C+i-motif: superior stability of PNA TC8 tetraplexes compared to DNA TC8 tetraplexes at low pH

Nagendra K. Sharma, Krishna N. Ganesh

2005-07-13 Communication

DOI: 10.1039/B506870C

μ-η3:η4-Lithiocene and η3:η3-zincocene incorporating 1,2-diaza-3,5-diborolyl, a cyclopentadienyl analog

Hanh. V. Ly, Taryn. D. Forster, Darren Maley, Masood Parvez, Roland Roesler

2005-08-09 Communication

DOI: 10.1039/B508152A

Self-repairing polymers: poly(dioxaborolane)s containing trigonal planar boron

Weijun Niu, Caroline O'Sullivan, Brett M. Rambo, Mark D. Smith, John J. Lavigne

2005-07-28 Communication

DOI: 10.1039/B504634C

Ketonization of the remarkably strongly acidic elongated enol generated by flash photolytic decarboxylation of p-benzoylphenylacetic acid in aqueous solution

Yvonne Chiang, A. Jerry Kresge, Ikenna Onyido, John P. Richard, Peter Wan, Musheng Xu

2005-07-27 Communication

DOI: 10.1039/B506706E

You might also like

Compound Q&A

How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?

Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?

N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?

The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?

Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?

1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?

Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?

When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?

Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.