Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2717-y |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2717-y | ||
| 100 | 1 | |a Chaban |D Vitaly |u Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280, São José dos Campos, SP, Brazil |4 aut | |
| 245 | 1 | 0 | |a Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane |h [Elektronische Daten] |c [Vitaly Chaban] |
| 520 | 3 | |a Electrolyte solutions based on the propylene carbonate (PC)-dimethoxyethane (DME) mixtures are of significant importance and urgency due to emergence of lithium-ion batteries. Solvation and coordination of the lithium cation in these systems have been recently attended in detail. However, analogous information concerning anions (tetrafluoroborate, hexafluorophosphate) is still missed. This work reports PM7-MD simulations (electronic-structure level of description) to include finite-temperature effects on the anion solvation regularities in the PC-DME mixture. The reported result evidences that the anions appear weakly solvated. This observation is linked to the absence of suitable coordination sites in the solvent molecules. In the concentrated electrolyte solutions, both BF4 − and PF6 − prefer to exist as neutral ion pairs (LiBF4, LiPF6). | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Propylene carbonate |2 nationallicence | |
| 690 | 7 | |a Dimethoxyethane |2 nationallicence | |
| 690 | 7 | |a Hexafluorophosphate |2 nationallicence | |
| 690 | 7 | |a Molecular dynamics |2 nationallicence | |
| 690 | 7 | |a PM7-MD |2 nationallicence | |
| 690 | 7 | |a Semiempirical |2 nationallicence | |
| 690 | 7 | |a Structure |2 nationallicence | |
| 690 | 7 | |a Tetrafluoroborate |2 nationallicence | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/7(2015-07-01), 1-8 |x 1610-2940 |q 21:7<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2717-y |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2717-y |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 100 |E 1- |a Chaban |D Vitaly |u Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280, São José dos Campos, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/7(2015-07-01), 1-8 |x 1610-2940 |q 21:7<1 |1 2015 |2 21 |o 894 | ||