Lorentz JÄNTSCHI (lori) works ?id=284
- [id] => 284
- [recorddate] => 2016:08:25:12:49:24
- [lastupdate] => 2016:08:25:12:49:24
- [type] => conference
- [place] => Cluj-Napoca, Romania
- [subject] => chemistry - computational; chemistry - inorganic; chemistry - organic; chemistry - physical
- [relatedworks] =>
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- [file] => ?f=284
- [mime] => application/pdf
- [size] => 270552
- [pubname] => MolMod 2014 - Molecular Modeling in Chemistry and Biochemistry, November 13-15, 2014
- [pubinfo] => Faculty of Chemistry and Chemical Engineering, Babes‐Bolyai University
- [workinfo] => Oral presentation, November 13, 2014, 1540‐1610
- [year] => 2014
- [title] => Monovalent ions dissolved in water
- [authors] => Lorentz JÄNTSCHI, Mihaela L. UNGUREŞAN, Sorana D. BOLBOACĂ
- [abstract] =>
Background: Water clusters, hydrogen bounded assembly  (the simplest being the water dimmer (H2O)n, where n=2), are important components of the atmospheric chemistry . Different water clusters such as (H2O)6 (proved changes of properties on different methods of temperature transition and density ; (H2O)20 as dodecahedron, edge-sharing pentagonal prisms, fused cubes, and face-sharing pentagonal prisms , etc.) were investigated. Further, ion-water clusters X[H2O]n (where X is the ion) have also been investigated (see for example Na+, Cl-, and H+ ). The aim of our research was to investigate the arrangements in ion-water clusters on stable states for which adding water molecules change neither the ion-water cluster nor angles between atoms in the cluster.
Material and Method: In-silico computation study was conducted for six ions: NH4+, F-, Cl-, Li+, Na+, and K+. Geometry optimization and calculations were performed with Spartan (v. 10). The geometry optimization of water ion-clusters was performed using restricted Hartree-Fock method with 6-31G* basis set in water (SM8). To obtain the stable ion-water cluster, the molecules of water were progressively added and the geometry was optimized to identify those ion-water clusters that are stable. For each ion-water cluster, distance between atoms (expressed in pm) and the angles between bonds (degree) were collected.
Results: The identified stable ion-water clusters proved to form with four (NH4+•4H2O and Li+•4H2O), five (Cl-•5H2O and Na+•5H2O) and respectively six water molecules (F-•6H2O and K+•6H2O). The smallest bound with H atom is observed for F- (min=179 pm; F-•6H2O cluster) while the smallest bound with O atom is observed for Li+ (min=193, Li+•4H2O cluster). The highest ranges of angles between atoms are observed for clusters with six molecules of water.
Conclusion: The angles between bonds in ion-water clusters on the investigated ions were successfully obtained and clustering with certain number of water molecules explains the limit concentrations of ions in water.
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- [keywords] => ion-water cluster; monovalet ions; stabilization