Table 1.
The calculated SORCI+Q first vertical excited state absorption wavelengths (λ) in nm, oscillator (f) and rotatory (R) strengths in au and difference in the ground-(S0) and excited state (S1) dipole moments (Δμ) of the PSB11, PSBT-FP, PSBT-4ÅR chromophores in the gas-phase (QM-none) and protein (QM/MM) environments. Experimental values for bovine: PSB11 = 506 nm; PSBT = 543 nm; and squid: PSB11 = 493 nm; PSBT = 550 nm are taken from reference 20c.
| PSBR | SORCI+Q//B3LYP/6-31G* First Vertical Excited State (S1→S0) Properties |
||||||
|---|---|---|---|---|---|---|---|
| Gas phase (QM-none) |
Protein (QM/MM) |
||||||
| Bovine Rhodopsin and Bathorhodopsin | |||||||
| λ | f | R | λ | f | R | Δμ | |
| PSB11 | 616 | 1.20 | +0.09 | 495 | 1.40 | +0.21 | 12.1 |
| PSBT-FP | 657 | 1.31 | −0.98 | 528 | 1.43 | −0.83 | 12.7 |
| PSBT-4ÅR | 635 | 1.37 | −0.96 | 525 | 1.50 | −0.83 | 12.9 |
|
Squid Rhodopsin and Bathorhodopsin | |||||||
| PSB11 | 604 | 0.93 | +0.16 | 490 | 1.14 | +0.32 | 11.7 |
| PSBT-FP | 677 | 1.12 | −1.17 | 554 | 1.25 | −1.08 | 12.2 |
| PSBT-4ÅR | 649 | 1.29 | −0.76 | 543 | 1.39 | −0.72 | 12.7 |