Table 2.
Effect of environment and DFT functional on the excitation wavelength in nanometers of the lowest energy state involving CT from metal/corrin to Ade
| Time |
BP86 |
B3LYP |
CAM-B3LYP |
||||||
|---|---|---|---|---|---|---|---|---|---|
| (ns) |
|||||||||
| Gas phase | Solventa | Proteinb | Gas phase | Solventa | Proteinb | Gas phase | Solventa | Proteinb | |
| 24 | NA | 387.2 | 445.3 (58.1) | 247.0 | 294.4 (47.4) | 319.7 (25.3) | NA | 214.3 | 226.3 (12.0) |
| 44 | NA | 399.0 | 519.8 (102.8) | NA | 297.8 | 357.0 (59.2) | NA | 218.1 | 248.4 (30.3) |
| 52 | 330.1 | 423.4 (93.3) | 579.6 (156.2) | 257.2 | 313.6 (56.4) | 385.8 (72.2) | NA | 223.9 | 258.0 (34.1) |
| 96 | 363.2 | 473.5 (110.3) | 596.9 (123.3) | 261.1 | 316.0 (54.9) | 447.3 (131.3) | NA | 220.4 | 277.5 (57.1) |
The Def2SVP basis set was used for all calculations. Structures were taken from traj. 1.
NA, not available indicates that the transition could not be located in the first 60 excited states.
a
Numbers in parentheses indicate the change in excitation wavelength on changing the environment from gas phase to solvent.
b
Numbers in parentheses indicate the change in excitation wavelength on changing the environment from solvent to protein.