DFT HOMO calculations with Gaussian
DSBDC charged-state gas-phase DFT model set · Model
Gas-phase DSBDC molecular models optimized at B3LYP/6-31+G(d,p); HOMO plots for charged states.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| DSBDC5- stability from HOMO plot | DSBDC5- estimated to be unstable because HOMO extends out of the molecule | — | — | Text Qualitative | rendered page 5 / article p.2185 · Results and discussion · Figure S10 |
| stable DSBDC charged states from HOMO plots | DSBDC4- and oxidized states DSBDC3- and DSBDC2- are structurally stable with effective electron delocalization and conjugation | — | — | Text Qualitative | rendered page 5 / article p.2185 · Results and discussion · Figure S10 |