Understanding microsolvation of Li+: structural and energetical analyses

Literature Information

Publication Date 2011-07-27
DOI 10.1039/C1CP20903E
Impact Factor 3.676
Authors

Jonathan Romero, Andres Reyes, Jorge David, Albeiro Restrepo


View Original

Abstract

A stochastic exploration of the quantum conformational space for the (H2O)nLi+, n = 3, 4, 5 complexes produced 32 molecular clusters at the B3LYP/6–311++G** and MP2/6–311++G** levels. The first solvation shell is predicted to comprise a maximum of 4 water molecules. Energy decomposition analyses were performed to determine the relationship between the geometrical features of the complexes and the types of interactions responsible for their stabilization. Our findings reveal that electrostatic interactions are major players determining the structures and relative stabilities of the clusters. The formal charge on the Li atom leads to two distinct types of hydrogen bonds, scattered in a wide range of distances (1.61–2.32 Å), in many cases affording H-bonds that are considerably larger and considerably shorter than those in pure water clusters (typically ∼1.97 Å).

Related Literature

Recent developments towards portable point-of-care diagnostic devices for pathogen detection

Shimaa Eissa, Mohammadali Safavieh, Sanaa G. Alattas, Minhaz Uddin Ahmed

2021-10-29 Critical Review

DOI: 10.1039/D1SD00017A

Antiproliferative activities of tricyclic amides derived from β-caryophyllene via the Ritter reaction against MDA-MB-231 breast cancer cells

XiXi Xu, Ariane Roseblade, Tristan Rawling, Alison T. Ung

2019-12-18 Research Article

DOI: 10.1039/C9MD00237E

Computer-aided discovery of phenylpyrazole based amides as potent S6K1 inhibitors

Yan Yin, Yuxing Sun, Lianhua Zhao, Jinpeng Pan

2020-04-30 Research Article

DOI: 10.1039/C9MD00537D

Back cover

Cover

DOI: 10.1039/D0MD90042G

Estimating the cooperativity of PROTAC-induced ternary complexes using 19F NMR displacement assay

Guilherme Vieira de Castro, Alessio Ciulli

2021-08-24 Research Article

DOI: 10.1039/D1MD00215E

Inside front cover

Cover

DOI: 10.1039/D0MD90040K

Drug combinations as effective anti-leishmanials against drug resistant Leishmania mexicana

Humera Ahmed, Charlotte R. Curtis, Sara Tur-Gracia, Toluwanimi O. Olatunji, Katharine C. Carter, Roderick A. M. Williams

2020-07-02 Research Article

DOI: 10.1039/D0MD00101E

Towards a RIOK2 chemical probe: cellular potency improvement of a selective 2-(acylamino)pyridine series

Álvaro Lorente-Macías

2020-11-11 Research Article

DOI: 10.1039/D0MD00292E

Polarity-based fluorescence probes: properties and applications

Xingye Yang, Lupei Du

2021-08-09 Review Article

DOI: 10.1039/D1MD00170A

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

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.