Table 5. Experimental (Exptl) and DFT Calculated (Calcd) Spin Hamiltonian EPR Parameters for the Non-Oxido VIV Complexes [VIV(L1–4)2].
| isomer | gxexptl | gyexptl | gzexptl | Axexptla | Ayexptla | Azexptla | Azcalcda,b | PD (Az)c |
|---|---|---|---|---|---|---|---|---|
| mer-[VIV(L1)2] | 1.987 | 1.980 | 1.960 | –10.0 | –36.0 | –110.2 | –104.6 | –5.1 |
| fac-[VIV(L1)2] | 1.987 | 1.982 | 1.961 | –12.0 | –38.4 | –120.6 | –120.2 | –0.3 |
| fac’-[VIV(L1)2] | –115.6 | –4.2 | ||||||
| mer-[VIV(L2)2] | 1.986 | 1.980 | 1.960 | –9.8 | –35.7 | –110.0 | –104.4 | –5.1 |
| fac-[VIV(L2)2] | 1.986 | 1.982 | 1.961 | –11.8 | –38.1 | –120.7 | –120.2 | –0.4 |
| fac’-[VIV(L2)2] | –115.6 | –4.2 | ||||||
| mer-[VIV(L3)2] | d | d | d | d | d | d | –98.2 | d |
| fac-[VIV(L3)2] | 1.986 | 1.981 | 1.962 | –11.7 | –38.4 | –120.9 | –120.0 | –0.7 |
| fac’-[VIV(L3)2] | –116.7 | –3.5 | ||||||
| mer-[VIV(L4)2] | d | d | d | d | d | d | –97.2 | d |
| fac-[VIV(L4)2] | 1.986 | 1.982 | 1.962 | –12.0 | –38.2 | –120.6 | –120.0 | –0.5 |
| fac’-[VIV(L4)2] | –116.7 | –3.2 |
a
Values in 10–4·cm–1.
b
Calculated at the B2PLYP/6-311g(d,p) DFT theory level.
c
Percent deviation (PD) calculated as 100 × [(|Az|calcd – |Az|exptl)/|Az|exptl].
d
Isomer not present in solution.