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Comparison of Model Systems (M+)n·[CrX63−] and M3CrX6 + 18MX Based on Quantum-Chemical Calculations (X: F, Cl)
Joint Authors
Kremenetsky, Vyacheslav
Kuznetsov, Sergey
Source
Issue
Vol. 2016, Issue 2016 (31 Dec. 2016), pp.1-5, 5 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2016-12-21
Country of Publication
Egypt
No. of Pages
5
Main Subjects
Abstract EN
On the basis of quantum-chemical calculations the most stable particle compositions are estimated in such model systems as (M+)n·[CrCl6] and M3CrCl6 + 18MCl (M = Na, K, and Cs).
In all systems these particles are positively charged.
For systems (M+)n·[CrCl6], (M+)n·[CrF6], M3CrF6 + 18MCl, M3CrF6 + 18MF, and M3CrCl6 + 18MCl (M = Na, K, and Cs) a number of energy parameters characterizing the state of the system before and after electron transfer are calculated.
The results indicate the possibility of electron transfer from the cathode to the melt system, which is in the initial state.
However, this possibility cannot be realized in systems where LUMOs (lowest unoccupied molecular orbitals) have purely ligand character.
In this case, the preliminary deformation of a cationic shell of electroactive species is required; it transforms the initial system to the transition state.
However, in all considered systems the search of the transition state should be carried close to the initial state Pi.
This greatly simplifies a problem and transforms it from a purely theoretical sphere to the field of practical tasks that do not require exceptional cost of computer time.
American Psychological Association (APA)
Kremenetsky, Vyacheslav& Kuznetsov, Sergey. 2016. Comparison of Model Systems (M+)n·[CrX63−] and M3CrX6 + 18MX Based on Quantum-Chemical Calculations (X: F, Cl). Journal of Chemistry،Vol. 2016, no. 2016, pp.1-5.
https://search.emarefa.net/detail/BIM-1107771
Modern Language Association (MLA)
Kremenetsky, Vyacheslav& Kuznetsov, Sergey. Comparison of Model Systems (M+)n·[CrX63−] and M3CrX6 + 18MX Based on Quantum-Chemical Calculations (X: F, Cl). Journal of Chemistry No. 2016 (2016), pp.1-5.
https://search.emarefa.net/detail/BIM-1107771
American Medical Association (AMA)
Kremenetsky, Vyacheslav& Kuznetsov, Sergey. Comparison of Model Systems (M+)n·[CrX63−] and M3CrX6 + 18MX Based on Quantum-Chemical Calculations (X: F, Cl). Journal of Chemistry. 2016. Vol. 2016, no. 2016, pp.1-5.
https://search.emarefa.net/detail/BIM-1107771
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1107771