Simple density-functional theory calculation of guest molecular size and dipole moment; Gaussian03, B3LYP/6-31G(d)
Mg-MOF-74 superset {Mg(TFSI)2}0.15 · Powder
Guest vapour parameters compiled for MeOH, EtOH, MeCN, THF, PC, and DEC.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Guest molecular size trend used to rationalise conductivity | MeOH 4.5 x 4.2 A; EtOH 5.8 x 4.4 A; MeCN 5.8 x 4.2 A; THF 5.8 x 6.0 A; PC 8.4 x 6.7 A; DEC 10.7 x 5.6 A | — | — | Table Exact Reported | p004 / article p.21127 · Ionic Conductivity and Mg2+ Transport · Table 1 |