2. HOMO, LUMO and ETS-NOCV Analysis.
|
d(Te–O) [Å]
|
2.45 |
|||
|---|---|---|---|---|
| reaction | Te-1 | Te-2 | Te-3 | Te-4 |
| ΔE Int | –3.2 | –12.8 | –11.1 | –15.8 |
| ΔE OI | –36.7 | –50.0 | –50.8 | –56.4 |
| E OI,k | –30.4 | –43.0 | –42.8 | –48.1 |
| ΔE HOMO–LUMO | +12.0 | –19.4 | –13.4 | –24.4 |
a
Comparison between relevant fragment orbitals and orbital interaction contributions of the studied tellurides: Te–O distance considered for the decomposition.
b
Total interaction energy from ASA.
c
Total orbital interaction from EDA.
d
NOCV energy contribution associated with the HOMO–LUMO interaction.
e
HOMO–LUMO energy difference (E LUMO – E HOMO), (level of theory: ZORA-OLYP/TZ2P). All energies are in kcal mol–1.