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Molecules 2022, 27, 6949 7 of 17 siteisfluorinatedwith-CF,if-CF/CF groupsareintroduced(4F–6F)simultaneously, Molecules 2022, 27, x FOR PEER REVIEW 3 1 2 7 of 17 the bond lengths exhibit “oscillating” trends. If only one -CF1 or -CF2 are introduced, that is, two fluorination sites, the bond lengths of the CF3CF1- and CF3CF2- combinations are longer than those of the CF3CH2CF1- and CF3CH2CF2- combinations. In the case of only and CF3CH2CF2- combinations. In the case of only two fluorinated units (one of which is -CF3), two fluorinated units (one of which is -CF3), the introduction of a fluorinated group at the introduction of a fluorinated group at the site adjacent to -CF3 increases the BNa-O bond the site adjacent to -CF3 increases the BNa-O bond length considerably. This result is also length considerably. This result is also applicable to the BNa-F bond length. If two -CF1/-CF2 applicable to the BNa-F bond length. If two -CF1/-CF2 units are introduced with one-CF3, units are introduced with one-CF3, that is, with three fluorinated sites, the bond lengths of that is, with three fluorinated sites, the bond lengths of CF3CF1CF1- and CF3CF2CF2- are CF3CF1CF1- and CF3CF2CF2- are similar, and the difference compared with CF3CF1- and similar, and the difference compared with CF3CF1- and CF3CF2- (two fluorinated sites) CF3CF2- (two fluorinated sites) is not large but greater than CF3CF1CF2- and CF3CF2CF1-. Then, is not large but greater than CF3CF1CF2- and CF3CF2CF1-. Then, in the case of three in the case of three fluorinated sites (with only one -CF3 group), the use of different units fluorinated sites (with only one -CF3 group), the use of different units with -CF1/-CF2 to with -CF1/-CF2 to fluorinate the C2/C3 site considerably reduces the BNa-O bond length. fluorinate the C2/C3 site considerably reduces the BNa-O bond length. Furthermore, the Furthermore, the BNa-F bond length changes almost synchronously with it in both intervals. BNa-F bond length changes almost synchronously with it in both intervals. Two -CF3 units Two -CF3 units should be introduced if the fluorination intensity is increased. Regardless should be introduced if the fluorination intensity is increased. Regardless of -CF1/-CF2 of -CF1/-CF2 units between the two -CF3 units, the BNa-O bond length no longer increases units between the two -CF3 units, the BNa-O bond length no longer increases considerably considerably with fluorination. In this interval (6 F–10 F), the change in the bond length with fluorination. In this interval (6 F–10 F), the change in the bond length can be described can be described as “convergent”. The bond lengths of BNa-F also exhibit a high degree of as “convergent”. The bond lengths of BNa-F also exhibit a high degree of agreement with agreement with the bond lengths of BNa-O. the bond lengths of BNa-O. Figure 3.. Bond length of BNa-O aannddBBNa-F (a()a. )A. tAotmomchcahragregoefoOf O, F, F(b()ba)nadndNNa-aio-inon(c()c. ). Na-O Na-F The variation of bond lengths is highly correlated with types, numbers, and relative The variation of bond lengths is highly correlated with types, numbers, and relative positions of those units and also with the number of F atoms, showing “unidirectional positions of those units and also with the number of F atoms, showing “unidirectional var- variational”, “oscillating”, and “convergent” tendencies, which could also be reflected to iational”, “oscillating”, and “convergent” tendencies, which could also be reflected to some some extent in subsequent studies. extent in subsequent studies. As in the case of fluorinated EC, we explained why the variations of the B and As in the case of fluorinated EC, we explained why the variations of the BNa-O and BNa-F B bond lengths exhibited such a pattern by the atomic charges of Na, O, and F. Notably, Na-F bond lengths exhibited such a pattern by the atomic charges of Na, O, and F. Notably, the charge over O does not tend to decrease markedly (more positive) but gradually converges to a value between the maximum (−0.465 e) and the minimum (−0.260 e) with the increasing number of F atoms (Figure 3b). The un-fluorinated DME exhibited the largest O atom charge (−0.465 e) and the strongest electrostatic force with Na-ion. Therefore, the shortest Na-O bond Na-OPDF Image | First-Principles-Based Optimized Design of Fluoride Electrolytes
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