| What is the minimum number of water molecules required to dissolve a potassium chloride molecule? | |
| | |
MedLine Citation:
|
PMID: 20564334 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
|
This work answers an unsolved question that consists of determining the least number of water molecules necessary to separate a potassium chloride molecule. The answer based on accurate quantum chemical calculations suggests that tetramers are the smallest clusters necessary to dissociate KCl molecules. The study was made with Møller-Plesset second-order perturbation theory modified with the cluster theory having single, double, and perturbative triple excitations. With this extensive study, the dissociation of KCl molecule in different water clusters was evaluated. The calculated results show that four water molecules stabilize a solvent separated K(+)/Cl(-) ion-pair in prismatic structure and with six water molecules further dissociation was observed. Attenuated total reflection infrared spectroscopy of KCl dissolved in water establishes that clusters are made of closely bound ions with a mean of five water molecules per ion-pair [K(+)(H(2)O)(5)Cl(-)]. (Max and Chapados, Appl Spectrosc 1999, 53, 1601; Max and Chapados, J Chem Phys 2001, 115, 2664.) The calculated results tend to support that five water molecules leads toward the formation of contact ion-pair. The structures, energies, and infrared spectra of KCl molecules in different water clusters are also discussed. |
| | |
Authors:
|
Anik Sen; Bishwajit Ganguly |
Related Documents
:
|
17583934 - Probing solute clustering in supercritical solutions using solvatochromic parameters. 9344524 - Adsorption of benzoic compounds onto stainless steel particles 18465934 - Adsorption of water molecules inside a au nanotube: a molecular dynamics study. 21255604 - Preparation of rich handle soft cellulosic fabric using amino silicone based softener. ... 1332664 - Adsorption from salivary fractions at solid/liquid and air/liquid interfaces. 19885454 - Organocatalytic reactions in water. |
Publication Detail:
|
Type: Journal Article |
Journal Detail:
|
Title: Journal of computational chemistry Volume: 31 ISSN: 1096-987X ISO Abbreviation: J Comput Chem Publication Date: 2010 Dec |
Date Detail:
|
Created Date: 2010-10-07 Completed Date: 2011-01-27 Revised Date: - |
Medline Journal Info:
|
Nlm Unique ID: 9878362 Medline TA: J Comput Chem Country: United States |
Other Details:
|
Languages: eng Pagination: 2948-54 Citation Subset: IM |
Copyright Information:
|
© 2010 Wiley Periodicals, Inc. |
Affiliation:
|
Analytical Science Discipline, Central Salt and Marine Chemicals Research Institute (CSIR), Bhavnagar, Gujarat 364 002, India. |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
Models, Chemical* Potassium Chloride / chemistry* Thermodynamics Vibration Water / chemistry* |
| Chemical | |
Reg. No./Substance:
|
7447-40-7/Potassium Chloride; 7732-18-5/Water |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: Assessment of density functionals with long-range and/or empirical dispersion corrections for confor...
Next Document: Poloxamer 407 increases the recovery of paracetamol in the isolated perfused rat liver.