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. Author manuscript; available in PMC: 2011 Feb 1.
Published in final edited form as: Coord Chem Rev. 2010 Feb 1;254(3):248–253. doi: 10.1016/j.ccr.2009.08.008

Table 1.

Donor-acceptor couplings (HDA) for electron and hole transfer were computed as described in Section 4. Electron transfer rates are computed from Eq. (1) using the maximum calculated HDA value (|HDA|2 = maximum[HDA(electron transfer)2, HDA(hole transfer)2] divided by the square root of six to account for all of the bipyridine ligands) and assuming λ=0.9 eV. Driving forces and experimental rates are taken from references 1 and 6

Wire MD RMS HDA
(electron transfer)
(eV)		 MD RMS HDA
(hole transfer)
(eV)		 Driving Force,
-ΔG (eV)		 ET rate
Computed (s-1)		 ET rate
Experimental (s-1)
[bpyRu-C13-Im]2+ 1.5×10-6 5.1×10-7 0.9 1.6×104 2×104 [1]
[bpyRu-C11-Ad]2+ 1.7×10-6 8.6×10-7 0.9 2.1×104 2×104 [1]
[bpyRu-C11-EB]2+ 6.7×10-7 3.5×10-7 0.9 3.3×103 2×104 [1]
[bpyRu-F8bp-Im]2+ 8.3×10-5 2.4×10-4 0.32 1.1×107 4×106 [6]
[tmbpyRu-F8bp-Im]2+ 8.3×10-5 2.4×10-4 0.45 4.7×107 3×107 [6]
[bpyRu-F8bp-Ad]2+ 2.6×10-6 1.1×10-6 0.32 1.3×103 NA