The computed absorption spectra data of all studied dye molecules in the gas and solvent phases
| Gas phase . | ||||
|---|---|---|---|---|
| Molecules . | λmax (nm) . | Eex (eV) . | f . | MO contribution . |
| D1 | 835.28 | 1.4843 | 1.0254 | HOMO→LUMO + 1 (99.97%) |
| D2 | 826.13 | 1.5008 | 0.6537 | HOMO→LUMO + 1 (99.60%) |
| D3 | 882.13 | 1.4055 | 1.1965 | HOMO→LUMO + 1 (98.83%) |
| D4 | 932.03 | 1.3303 | 1.2956 | HOMO→LUMO + 1 (98.66%) |
| Solvent phase | ||||
| D1 | 931.39 | 1.3312 | 1.4446 | HOMO→LUMO + 1 (100.0%) |
| D2 | 887.91 | 1.3964 | 0.7477 | HOMO→LUMO + 1 (99.84%) |
| D3 | 963.86 | 1.2863 | 1.4213 | HOMO→LUMO + 1 (96.62%) |
| D4 | 1013.81 | 1.2230 | 1.7319 | HOMO→LUMO + 1 (98.94%) |
| Gas phase . | ||||
|---|---|---|---|---|
| Molecules . | λmax (nm) . | Eex (eV) . | f . | MO contribution . |
| D1 | 835.28 | 1.4843 | 1.0254 | HOMO→LUMO + 1 (99.97%) |
| D2 | 826.13 | 1.5008 | 0.6537 | HOMO→LUMO + 1 (99.60%) |
| D3 | 882.13 | 1.4055 | 1.1965 | HOMO→LUMO + 1 (98.83%) |
| D4 | 932.03 | 1.3303 | 1.2956 | HOMO→LUMO + 1 (98.66%) |
| Solvent phase | ||||
| D1 | 931.39 | 1.3312 | 1.4446 | HOMO→LUMO + 1 (100.0%) |
| D2 | 887.91 | 1.3964 | 0.7477 | HOMO→LUMO + 1 (99.84%) |
| D3 | 963.86 | 1.2863 | 1.4213 | HOMO→LUMO + 1 (96.62%) |
| D4 | 1013.81 | 1.2230 | 1.7319 | HOMO→LUMO + 1 (98.94%) |
The computed absorption spectra data of all studied dye molecules in the gas and solvent phases
| Gas phase . | ||||
|---|---|---|---|---|
| Molecules . | λmax (nm) . | Eex (eV) . | f . | MO contribution . |
| D1 | 835.28 | 1.4843 | 1.0254 | HOMO→LUMO + 1 (99.97%) |
| D2 | 826.13 | 1.5008 | 0.6537 | HOMO→LUMO + 1 (99.60%) |
| D3 | 882.13 | 1.4055 | 1.1965 | HOMO→LUMO + 1 (98.83%) |
| D4 | 932.03 | 1.3303 | 1.2956 | HOMO→LUMO + 1 (98.66%) |
| Solvent phase | ||||
| D1 | 931.39 | 1.3312 | 1.4446 | HOMO→LUMO + 1 (100.0%) |
| D2 | 887.91 | 1.3964 | 0.7477 | HOMO→LUMO + 1 (99.84%) |
| D3 | 963.86 | 1.2863 | 1.4213 | HOMO→LUMO + 1 (96.62%) |
| D4 | 1013.81 | 1.2230 | 1.7319 | HOMO→LUMO + 1 (98.94%) |
| Gas phase . | ||||
|---|---|---|---|---|
| Molecules . | λmax (nm) . | Eex (eV) . | f . | MO contribution . |
| D1 | 835.28 | 1.4843 | 1.0254 | HOMO→LUMO + 1 (99.97%) |
| D2 | 826.13 | 1.5008 | 0.6537 | HOMO→LUMO + 1 (99.60%) |
| D3 | 882.13 | 1.4055 | 1.1965 | HOMO→LUMO + 1 (98.83%) |
| D4 | 932.03 | 1.3303 | 1.2956 | HOMO→LUMO + 1 (98.66%) |
| Solvent phase | ||||
| D1 | 931.39 | 1.3312 | 1.4446 | HOMO→LUMO + 1 (100.0%) |
| D2 | 887.91 | 1.3964 | 0.7477 | HOMO→LUMO + 1 (99.84%) |
| D3 | 963.86 | 1.2863 | 1.4213 | HOMO→LUMO + 1 (96.62%) |
| D4 | 1013.81 | 1.2230 | 1.7319 | HOMO→LUMO + 1 (98.94%) |
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