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. 2023 Jun 24;3(7):1800–1819. doi: 10.1021/jacsau.3c00186

Table 4. Relative Energies (eV) in Multistate Energy Decomposition Analysis of the Lowest Singlet and Triplet Excited States in the Acetone Excimer and Acetone-Methyl Vinyl Ether (MVE) Exciplexa.

(X)···(Y) (Me2C=O)···(Me2C=O)
(Me2C=O)···(MVE)
energy terms S1 S2 T1 T2 S1 S2 T1 T2
hν̅oK 3.80 4.39 3.53 4.08 3.79 6.20 3.53 4.39
ΔErefK 2.96 4.35 2.69 4.05 3.00 6.70 2.74 4.40
ΔELint 0.62 0.62 0.62 0.62 0.64 0.64 0.64 0.64
ΔEExK 2.96 4.35 2.69 4.05 3.00 6.70 2.74 4.40
ΔΔEResK 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
ΔΔESEK –0.06 –0.12 –0.05 –0.12 0.00 –1.03,b 0.04 0.00 0.00
ΔΔEOCDK 0.01 –0.19 –0.04 –0.09 –0.01 –0.55,b −0.11 0.01 –0.53
ΔΔELCTS0 –0.07 –0.07 –0.07 –0.07 –0.09 –0.09 –0.09 –0.09
ΔEb –0.27 0.27 –0.41 0.38 –0.16 –0.44,b 1.07 –0.14 0.12
a

See Scheme 1 and the footnote of Table 3.

b

Charge transfer state, energy given relative to the S2 exciton state.