The selected optimized dihedral angles of all investigated dye molecules in gas and solvent phases
| Gas phase . | ||||||
|---|---|---|---|---|---|---|
| Molecules . | D-A . | A'-π . | π-A . | |||
| . | Angle . | Degree . | Angle . | Degree . | Angle . | Degree . |
| D1 | C12-C11-C23-C24 | 179.971 | C26-C28-C43-S42 | 179.95 | C40-C41-C32-C33 | 179.992 |
| D2 | C12-C11-C23-C24 | 178.281 | C26-C28-C48-S47 | 169.375 | C40-C41-C44-C33 | 179.646 |
| D3 | C12-C11-C23-C24 | 176.852 | C26-C28-C54-S53 | 175.527 | C48-C49-C32-C33 | 179.084 |
| D4 | C12-C11-C23-C24 | 176.203 | C26-C28-C45-C44 | 175.59 | C49-C48-C32-C33 | 179.985 |
| Solvent phase | ||||||
| D1 | C12-C11-C23-C24 | 179.957 | C26-C28-C43-S42 | 179.94 | C40-C41-C32-C33 | 179.997 |
| D2 | C12-C11-C23-C24 | 179.323 | C26-C28-C48-S47 | 175.023 | C40-C41-C44-C33 | 179.52 |
| D3 | C12-C11-C23-C24 | 176.955 | C26-C28-C54-S53 | 172.192 | C48-C49-C32-C33 | 179.259 |
| D4 | C12-C11-C23-C24 | 178.184 | C26-C28-C45-C44 | 177.553 | C49-C48-C32-C33 | 179.995 |
| Gas phase . | ||||||
|---|---|---|---|---|---|---|
| Molecules . | D-A . | A'-π . | π-A . | |||
| . | Angle . | Degree . | Angle . | Degree . | Angle . | Degree . |
| D1 | C12-C11-C23-C24 | 179.971 | C26-C28-C43-S42 | 179.95 | C40-C41-C32-C33 | 179.992 |
| D2 | C12-C11-C23-C24 | 178.281 | C26-C28-C48-S47 | 169.375 | C40-C41-C44-C33 | 179.646 |
| D3 | C12-C11-C23-C24 | 176.852 | C26-C28-C54-S53 | 175.527 | C48-C49-C32-C33 | 179.084 |
| D4 | C12-C11-C23-C24 | 176.203 | C26-C28-C45-C44 | 175.59 | C49-C48-C32-C33 | 179.985 |
| Solvent phase | ||||||
| D1 | C12-C11-C23-C24 | 179.957 | C26-C28-C43-S42 | 179.94 | C40-C41-C32-C33 | 179.997 |
| D2 | C12-C11-C23-C24 | 179.323 | C26-C28-C48-S47 | 175.023 | C40-C41-C44-C33 | 179.52 |
| D3 | C12-C11-C23-C24 | 176.955 | C26-C28-C54-S53 | 172.192 | C48-C49-C32-C33 | 179.259 |
| D4 | C12-C11-C23-C24 | 178.184 | C26-C28-C45-C44 | 177.553 | C49-C48-C32-C33 | 179.995 |
The selected optimized dihedral angles of all investigated dye molecules in gas and solvent phases
| Gas phase . | ||||||
|---|---|---|---|---|---|---|
| Molecules . | D-A . | A'-π . | π-A . | |||
| . | Angle . | Degree . | Angle . | Degree . | Angle . | Degree . |
| D1 | C12-C11-C23-C24 | 179.971 | C26-C28-C43-S42 | 179.95 | C40-C41-C32-C33 | 179.992 |
| D2 | C12-C11-C23-C24 | 178.281 | C26-C28-C48-S47 | 169.375 | C40-C41-C44-C33 | 179.646 |
| D3 | C12-C11-C23-C24 | 176.852 | C26-C28-C54-S53 | 175.527 | C48-C49-C32-C33 | 179.084 |
| D4 | C12-C11-C23-C24 | 176.203 | C26-C28-C45-C44 | 175.59 | C49-C48-C32-C33 | 179.985 |
| Solvent phase | ||||||
| D1 | C12-C11-C23-C24 | 179.957 | C26-C28-C43-S42 | 179.94 | C40-C41-C32-C33 | 179.997 |
| D2 | C12-C11-C23-C24 | 179.323 | C26-C28-C48-S47 | 175.023 | C40-C41-C44-C33 | 179.52 |
| D3 | C12-C11-C23-C24 | 176.955 | C26-C28-C54-S53 | 172.192 | C48-C49-C32-C33 | 179.259 |
| D4 | C12-C11-C23-C24 | 178.184 | C26-C28-C45-C44 | 177.553 | C49-C48-C32-C33 | 179.995 |
| Gas phase . | ||||||
|---|---|---|---|---|---|---|
| Molecules . | D-A . | A'-π . | π-A . | |||
| . | Angle . | Degree . | Angle . | Degree . | Angle . | Degree . |
| D1 | C12-C11-C23-C24 | 179.971 | C26-C28-C43-S42 | 179.95 | C40-C41-C32-C33 | 179.992 |
| D2 | C12-C11-C23-C24 | 178.281 | C26-C28-C48-S47 | 169.375 | C40-C41-C44-C33 | 179.646 |
| D3 | C12-C11-C23-C24 | 176.852 | C26-C28-C54-S53 | 175.527 | C48-C49-C32-C33 | 179.084 |
| D4 | C12-C11-C23-C24 | 176.203 | C26-C28-C45-C44 | 175.59 | C49-C48-C32-C33 | 179.985 |
| Solvent phase | ||||||
| D1 | C12-C11-C23-C24 | 179.957 | C26-C28-C43-S42 | 179.94 | C40-C41-C32-C33 | 179.997 |
| D2 | C12-C11-C23-C24 | 179.323 | C26-C28-C48-S47 | 175.023 | C40-C41-C44-C33 | 179.52 |
| D3 | C12-C11-C23-C24 | 176.955 | C26-C28-C54-S53 | 172.192 | C48-C49-C32-C33 | 179.259 |
| D4 | C12-C11-C23-C24 | 178.184 | C26-C28-C45-C44 | 177.553 | C49-C48-C32-C33 | 179.995 |
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