Table 1.
Summary of VTVH MCD analyses
| NDOox | NDOox-Naph | NDOred | NDOred-Naph | ||||
|---|---|---|---|---|---|---|---|
| transitions | 7950 | 10700 | 10290 | 8060 | 10350 | 8165 | 10575 |
| Δ5Eg | 2750 | > 5290 | 2290 | > 3165 | > 5575 | ||
| δ / cm-1 | 3.7 ± 0.1 | 3.7 ± 0.1 | 3.3 ± 0.1 | 3.0 ± 0.1 | 3.0 ± 0.1 | 1.2 ± 0.1b | 3.8 ± 0.1 |
| g | 9.3 ± 0.1 | 9.3 ± 0.1 | 8.9 ± 0.1 | 9.2 ± 0.1 | 9.3 ± 0.1 | 8.5 ± 0.1b | 9.0 ± 0.1 |
| −Δ / cm-1 | 450 ± 125 | 450 ± 125 | 800 ± 150 | 310 ± 50 | 350 ± 50 | -a | 700 ± 200 |
| |V/2Δ| | 0.18 ± 0.01 | 0.18 ± 0.01 | 0.30 ± 0.01 | 0.14 ± 0.01 | 0.14 ± 0.01 | -a | 0.30 ± 0.01 |
| V | 160 ± 50 | 160 ± 50 | 500 ± 110 | 90 ± 20 | 100 ± 20 | -a | 425 ± 135 |
| Mz/Mxy | −0.6 | −0.5 | −0.2 | 0.04 | −0.2 | −1.0b | −0.2 |
| B-term | 1.1 | 4.3 | 1.0 | 0.5 | 1.9 | 2.2b | 1.2 |
a
5T2g Hamiltonian not applicable to the trigonal bipyramidal 5E’’
b
VTVH MCD data analyses obtained at 8890 cm-1 provided δ of 1.4 cm-1 ± 0.1, g∥ of 8.5 ± 0.1, Mz/Mxy of -1.0 %, and B-term of 2.3 %