The effect of hydration on the electronic structure and stability of the superalkali cation Li3+

Literature Information

Publication Date 2018-05-02
DOI 10.1039/C8CP00862K
Impact Factor 3.676
Authors

Jia-Huan Hou, Di Wu, Jia-Yuan Liu, Si-Yi Li, Dan Yu, Ying Li


View Original

Abstract

The interaction of the superalkali cation Li3+ with water molecules, as well as the structures and stability of the resulting water complexes are theoretically studied at the MP2/6-311++G(d,p) level. A great number of geometrical configurations were obtained for the Li3+(H2O)n (n = 1–5) complexes and Li3+ is found to have a maximum coordination number of four. Natural population analysis shows that the charge distribution of Li3+ becomes seriously uneven upon interaction with five water molecules, so it loses ring conjugation and splits in the lowest-energy isomer of Li3+(H2O)5. Localized molecular orbital energy decomposition analysis indicates a dominant contribution of electrostatic interactions to the binding of water molecules to Li3+, which is similar to the case of lithium ion hydrates. However, as the number of water ligands reaches five, the contribution of the exchange-repulsion energy exhibits a sharp increase and even exceeds that of the electrostatic term.

Related Literature

Review of one-dimensional and two-dimensional nanostructured materials for hydrogen generation

Veluru Jagadeesh Babu, Sesha Vempati, Seeram Ramakrishna

2014-11-28 Perspective

DOI: 10.1039/C4CP04245J

Changes in microstructure and physical properties of skutterudites after severe plastic deformation

Jiri Bursik, Jelena Horky, Ramakrishnan Anbalagan, Ramesh Chandra Mallik, Michael Zehetbauer

2014-12-18 Paper

DOI: 10.1039/C4CP05230G

Fundamental frequency from classical molecular dynamics

Tomonori Yamada, Misako Aida

2014-12-03 Paper

DOI: 10.1039/C4CP04068F

Exploring the binding mechanisms of MIF to CXCR2 using theoretical approaches

Lei Xu, Youyong Li, Dan Li, Peng Xu, Sheng Tian, Huiyong Sun, Hui Liu, Tingjun Hou

2014-12-11 Paper

DOI: 10.1039/C4CP05095A

Phosphine and phosphine oxide groups in metal–organic frameworks detected by P K-edge XAS

F. L. Morel, S. Pin, T. Huthwelker, M. Ranocchiari

2014-12-19 Paper

DOI: 10.1039/C4CP05151C

Chemistry in one dimension

Pierre-François Loos, Caleb J. Ball, Peter M. W. Gill

2014-12-11 Paper

DOI: 10.1039/C4CP03571B

Electronic delocalization in small water rings

2014-12-01 Communication

DOI: 10.1039/C4CP05129G

Nonidentical intracellular drug release rates in Raman and fluorescence spectroscopic determination

Erdene-Ochir Ganbold, Jinha Yoon, Doseok Kim, Sang-Woo Joo

2014-11-24 Paper

DOI: 10.1039/C4CP04235B

The role of oxygen vacancies and their location in the magnetic properties of Ce1−xCuxO2−δ nanorods

M. I. B. Bernardi, A. Mesquita, F. Béron, K. R. Pirota, A. O. de Zevallos, A. C. Doriguetto, H. B. de Carvalho

2014-12-02 Paper

DOI: 10.1039/C4CP04879B

Pnicogen and hydrogen bonds: complexes between PH3X+ and PH2X systems

Ibon Alkorta, José Elguero

2014-12-11 Paper

DOI: 10.1039/C4CP04840G

You might also like

Compound Q&A

What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?

When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...

79206-94-34-(2-Furylmethyl)thi...
Compound Q&A

What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?

When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...

71320-77-94-Chloro-N-[2-(4-mor...
Compound Q&A

How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?

Waste containing this compound (CAS: 62921-74-8) should be handled according to ...

62921-74-82-[2-(2-Methoxyethox...
Compound Q&A

How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?

Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...

40056-18-6(S)-Methyl 2-amino-3...
166882-70-85-({4-[(2S,4R)-4-Hyd...
Compound Q&A

Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?

There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...

7312-27-8(2E)-3-(3,4-Dichloro...
Compound Q&A

How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?

Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...

925437-84-9Ethyl 6-(2-nitrophen...
Compound Q&A

How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?

Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...

18453-07-12-(1,3-Thiazol-2-yl)...
Compound Q&A

How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?

Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...

103440-54-6Methyl 5-iodo-2-meth...
Compound Q&A

How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?

5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...

1427399-34-55-Chloro[1,2,4]triaz...

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.