caa a22 4500 605511543 CHVBK 20210128100651.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s00894-015-2717-y doi (NATIONALLICENCE)springer-10.1007/s00894-015-2717-y Chaban Vitaly Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280, São José dos Campos, SP, Brazil aut Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane [Elektronische Daten] [Vitaly Chaban] 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). Springer-Verlag Berlin Heidelberg, 2015 Propylene carbonate nationallicence Dimethoxyethane nationallicence Hexafluorophosphate nationallicence Molecular dynamics nationallicence PM7-MD nationallicence Semiempirical nationallicence Structure nationallicence Tetrafluoroborate nationallicence Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-8 1610-2940 21:7<1 2015 21 894 https://doi.org/10.1007/s00894-015-2717-y text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2717-y text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Chaban Vitaly Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280, São José dos Campos, SP, Brazil aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-8 1610-2940 21:7<1 2015 21 894