Table 9. Structure Weights of Local Excited States and Individual Charge Transfer (CT) States in the Exciton and Superexchange Intermediates in Multistate Energy Decomposition Analysis (MS-EDA)a.
| exciton
(X•Y)* |
superexchange
(X•Y)SE |
||||
|---|---|---|---|---|---|
| exciplex state | (X*•Y) | (X•Y*) | (X•Y)* | (X–•Y+) | (X+•Y–) |
| (Me2C=O)···MVE exciplex | |||||
| (n → π*)X | 1.00 | 0.00 | 1.00 | 0.00 | 0.00 |
| CT | 0.09 | 0.91 | 0.00 | ||
| (π → π*)Y | 0.20 | 0.80 | 0.98 | 0.02 | 0.00 |
| TCNE···naphthalene exciplex | |||||
| (CT)H | 0.02 | 0.98 | 0.00 | ||
| (CT)H−1 | 0.11 | 0.89 | 0.00 | ||
| (π → π*)X | 0.61 | 0.39 | 0.92 | 0.08 | 0.00 |
| (CT)H−2 | 0.0 | 1.00 | 0.00 | ||
| (Lb)Y | 0.0 | 1.00 | 0.98 | 0.02 | 0.00 |
| (La)Y | 0.36 | 0.64 | 0.92 | 0.08 | 0.00 |
| (pentacene)2 excimer | |||||
| (La–) | 0.43 | 0.57 | 0.64 | 0.18 | 0.18 |
| (CT) | 0.10 | 0.45 | 0.45 | ||
| (La+) | 0.58 | 0.42 | 0.90 | 0.05 | 0.05 |
| (Lb–) | 0.17 | 0.83 | 1.00 | 0.00 | 0.00 |
| (Lb+) | 0.92 | 0.08 | 1.00 | 0.00 | 0.00 |
| (pentacene)2 fishbone configuration | |||||
| (La–) | 0.60 | 0.40 | 0.68 | 0.02 | 0.30 |
| (La+) | 0.40 | 0.60 | 1.00 | 0.00 | 0.00 |
| (CT) | 0.28 | 0.02 | 0.70 | ||
| (Lb-) | 0.57 | 0.43 | 1.00 | 0.00 | 0.00 |
| (Lb+) | 0.43 | 0.57 | 0.98 | 0.02 | 0.00 |
a
States are listed in order of increasing energy of the exciplex, labeled by characteristic transitions of X (the first molecule in a (X•Y) complex) and Y (the second compound).