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A CPK model of molecule I overlaps substantially with a CPK model of the 7 Å cleft, C-shaped molecule, 3, previously studied (see Scheme 5).8 A 7. 5 Å cavity radius accurately reproduced the experimental free energy data 3. Thus, a cavity radius of 6-7 Å is reasonable for 1.
-
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50
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33845278632
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0346277316
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note
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FC-max, was determined from a quadratic fit to the top 15% of the Franck-Condon line shape.
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55
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0346907515
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(a) Vibrational modes and frequencies determined using the Hartree-Fock method and the 6-31G** basis set22b as implemented in TITAN.22c
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62
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0347538343
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65
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0346907516
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note
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1 state in equilibrium with the CT state. The excited-state lifetime of the pyrene-spacer model, 2 (∼300 ns), and of the CT state of 1 (∼200 ns, detected at 520 nm) are both longer than the window used to resolve the initial fluorescence decays with picosecond photon counting.
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0346277314
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ΛG)/(∂T) = - 1.1 meV/K for 1.
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0347538342
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note
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11 Hz.
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