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. Author manuscript; available in PMC: 2013 Dec 3.
Published in final edited form as: Inorg Chem. 2012 Nov 19;51(23):12720–12728. doi: 10.1021/ic301437f

Table 2.

Summary of IVCT band shape fitting and ET parameters of (2)(PF6)(SbCl6) in three different solvents.

CH2Cl2 PC CH3CN
EOP = λ (cm−1) 6390 (±20) 6725 (±25) 6925 (±25)
εmaxxs (M−1cm−1) 79 (±3) 44 (±3) 55 (±5)
Δv~12 (cm−1) 5192 (±17) 4900 (±100) 4900 (±300)
oscillator strengtha, fobs (fcalc) 1.9×10−3 (6.3×10−3xs) 9.9×10−4 (n.d.) 1.2×10−3 (5.3×10−3)
Hab (cm−1), see Eq. 4 264 196 223
Δv~12 (HTL)b 3812 3910 3968
θ = Δv~12/Δv~12 (HTL) 1.36 1.25 1.23
α = Hab 0.0413 0.0291 0.0322
ΔG* (cm−1), see Eq. 5 1344 1491 1515
ket (s−1), see Eq. 6 2.9×1010 7.6×109 8.6×109
γ = 1/εs - 1/n2 0.382 0.480 0.582
a

fobs = (4.6×10−9maxΔv~12, fcalc from DFT calculations;

b

xy2 (HTL) = [16ln(2)kBTλ]1/2 where kB = 0.695 cm−1K−1 and T = 295 K;