Table 3. DFT Calculations of the 35Cl and 25Mg Quadrupole Parameters for Various Neat MgCl2 Species and MgCl2-H2O Adducts, at B3LYP-D2/pob-TZVP Level.
| species | atom | 35Cl CQ (MHz) | η | atom | 25Mg CQ (MHz) | η |
|---|---|---|---|---|---|---|
| MgCl2 bulk | Cl | 4.4 | 0 | Mg | 1.62 | 0 |
| MgCl2(001) | Cl | 4.9 | 0 | Mg | 1.51 | 0 |
| MgCl2(104) | Cl | 15.0 | 0.7 | Mg | 11.2 | 0.3 |
| Clcs | 6.7 | 0 | ||||
| MgCl2(110) | Cl | 18.3 | 0.5 | Mg | 6.6 | 0.4 |
| MgCl2(104)–H2O | Cl-1 | 10.5 | 0.7 | Mg | 2.3 | 0.8 |
| Clcs-2 | 5.7 | 0.9 | ||||
| MgCl2(110)–H2O | Cl-1 | 19.7 | 0.4 | Mg | 10.5 | 0.1 |
| Cl-2 | 16.7 | 0.6 | ||||
| MgCl2(110)–2H2O | Cl-1 | 13.6 | 0.3 | Mg | 6.5 | 0.6 |
| Cl-2 | 13.6 | 0.3 |