⁷Li NMR Chemical Shifts in Battery-Relevant Electrolytes: Ligand-Induced Shifts Cancel in Both Experiment and Calculation.

ABSTRACT: ⁷Li nuclear magnetic resonance (NMR) experiments in the literature have shown that lowering the concentration from 1 M to 0.1 M of LiPF₆ salt dissolved in a 50:50 mixture of ethylene carbonate (EC) and dimethyl carbonate (DMC) has only a minor effect on the Li chemical shift (≈0.1 ppm). This is unexpected as the number of Li⁺-PF₆ ^- contact ion pairs is expected to be large in the 1 M solution but small in the more dilute solution. The aim of this study is to explore how the chemical shifts for the two solutions can differ so little despite the fact that the ion pair concentration differs markedly between the two solutions. To resolve this apparent paradox, molecular dynamics (MD) simulation results from the literature are combined with

SUBMITTER: Sethio D 

PROVIDER: S-EPMC12584962 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature