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Molecules 2022, 27, x FOR PEER REVIEW 11 of 17 Molecules 2022, 27, 6949 Combined with the previous discussion on fluorination sites, -CF1 and -CF2 exhibited limited effects on fluorinated DME. Without the participation of -CF3, improving the pr1o1poefr1-7 ties of DME with the other two units is difficult (Figure 6a). By contrast, although -CF3 alone exhibited a considerable effect, it can be regulated if -CF1/-CF2 is “properly” introduced with the participation of -CF3, where “properly” denotes: (1) If one -CF3 is introduced, 1 F/2 F introduced with the participation of -CF3, where “properly” denotes: (1) If one -CF3 is fluorination occurs at the adjacent sites of -CF3 in the case of only two fluorination sites (Fig- introduced, 1 F/2 F fluorination occurs at the adjacent sites of -CF3 in the case of only two ure 6b), and fluorination occurs with the same moiety(-CF1/-CF2) at the C2 and C3 sites in fluorination sites (Figure 6b), and fluorination occurs with the same moiety(-CF1/-CF2) at the case of three fluorination sites (Figure 6c). When considering the HOMO–LUMO en- the C2 and C3 sites in the case of three fluorination sites (Figure 6c). When considering etrhgeyHgaOpMaOnd–LuUpfMieOldesnheifrtg,yCgFa3CpFa1CndF1u-panfideldCFs3hCifFt2,CF2-CwFithCFthr-eaenfdluCoFrinCaFtioCnFsi-tewsistyhntthre-e sflizueobrientatetrio.n(2s)itIefstswyont-hCeFsi3zuenbietsttewr.e(r2e)iInftrwoodu-CceFd,utnhiets6wFefrleuoinritnroadtiuocnedw,athsere6aFcflhuedoraintatthioisn 3 pwoianst,raeancdhaeldthaotutghhisitpsopinertf,oarnmdaanlctheoaupgpheairtesdpteorfboermlevanelciengapopffe,athredmtaoxbime ulemveflliunogroinfaf,tethde CmFa3CxiFm1CuFm2CflFu3oarnindatCeFd3CF2CF2CFF3 wCFereatnhdeCoFptCimFaCl sFolCuFtiownserweitheboaplatinmceadl spoelurftoiornmsawnciteh 3123 3223 (Fbiaglaunrece6d)p.eIrnfocromncalnucseio(nF,igausreexp6dre)s.sIendcionntchluespiorenv,iaosuesxspercetsiosned, winetkhepptrtehveioskueslesteocntionf,EwCe aknedpatltkhyel sckhealientsounnocfhEanCgaenddanadlkeyxlpclhoariendstuhnecehffaencgteodf tahnedmeextphlodrewdhtehnetehfefetchtroefetghreoumpestharoed swushpeendtheedt(htyrepe,gnrouumpbsear,reansduspoesnitdioedn)(otynpteh,enbuomnbdelre,nagntdh,pcohsaitrigoen,)aonndtohtehebrosntdrulcetnugrathl, pcrhoapregret,ieasn.dForthEeCr,satrufucltluyraflluporoinpaetretdiest.etFroar-FEEC, awfiuthllytwflouo-CriFn2atgerdouteptsrah-aFsECthewbitehstwpeor-fCorF-2 mgaronucep;sfohraDstMheEb,-eCstFp3cearnfosrumbasntacnet;ifaollryDimMpEr,o-vCeFi3tscpanersfourbmstancteia,lfloylliomwperdovbeyi-tCsFp2e.rTfhoermnuanmc-e, followed by -CF . The number of F atoms is equally important in synergy with the groups, berofFatomsise2quallyimportantinsynergywiththegroups,sotwo-CF3plusatleastone so two -CF3 plus at least one -CF can greatly optimize the DME molecule, and one -CF2 can greatly optimize the DME mo2lecule, and one -CF3 plus two adjacent identical groups -CF plus two adjacent identical groups is slightly inferior. The calculated electrostat+ic is sli3ghtly inferior. The calculated electrostatic potential mapping of the four optimal [Na - potential mapping of the four optimal [Na+-fluorinated DME] complexes are shown in fluorinated DME] complexes are shown in Supplementary Materials (Figure S1); their atom Supplementary Materials (Figure S1); their atom coordinates are also supplemented. coordinates are also supplemented. 311 322 Figure 6. Fluorination logic flow. Fluorination with -CF1/-CF2 (a), fluorination with two fluorination Figure 6. Fluorination logic flow. Fluorination with -CF1/-CF2 (a), fluorination with two fluorination sites (b), fluorination with three fluorination sites (c), fluorination with two -CF3 (d). sites (b), fluorination with three fluorination sites (c), fluorination with two -CF3 (d). Finally, the five solvents discussed in this study were evaluated from five perspectives Finally, the five solvents discussed in this study were evaluated from five perspec- (Figure 5b), all which were optimal solutions with balanced performances among the fluori- tives (Figure 5b), all which were optimal solutions with balanced performances among nated cyclic and linear solvents; the fully fluorinated tetra-FEC was the best overall choice the fluorinated cyclic and linear solvents; the fully fluorinated tetra-FEC was the best among the fluorinated ECs in terms of solvation ability for Na-ion, pairing ability with anions, overall choice among the fluorinated ECs in terms of solvation ability for Na-ion, pairing electrostatic adsorption, reductive activity, and ESW. CF3CF1CF1- and CF3CF2CF2- were supe- ability with anions, electrostatic adsorption, reductive activity, and ESW. CF3CF1CF1- and rior to tetra-FEC in all aspects except for the ESW; the ESW of CF3CF1CF2CF3/CF3CF2CF2CF3 CF3CF2CF2- were superior to tetra-FEC in all aspects except for the ESW; the ESW of was greater than that of CF3CF1CF1-/CF3CF2CF2, but other properties did not differ CF3CF1CF2CF3/CF3CF2CF2CF3 was greater than that of CF3CF1CF1-/CF3CF2CF2, but other properties did not differ considerably. Therefore, the appropriate solvent molecule could be selected according to the actual needs.PDF Image | First-Principles-Based Optimized Design of Fluoride Electrolytes
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