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. Author manuscript; available in PMC: 2020 May 3.
Published in final edited form as: Science. 2019 Apr 11;364(6439):471–475. doi: 10.1126/science.aaw4675

Table 1. Time constants (τ), rate constants (k), and driving forces (−∆G°) for 1 to 3 CR.

τ and k (= 1/τ) from global fits of visible TA spectra. ∆Go CPET-CR from DFT and constrained DFT computations (17). Uncertainties for k and approximate uncertainties for ∆Go CPET-CR are shown in parentheses.

Compound Solvent τ (ps) k × 1010 (s−1) G° (eV)
1 CH2CI2 755 0.13(1) −2.54(5)
n-BuCN 92 1.1(1) −2.48(5)
DMF 22 4.6(1) −2.46(5)
2 CH2CI2 578 0.17(2) −2.53(5)
n-BuCN 72 1.4(1) −2.43(5)
DMF 20 5.0(1) −2.41(5)
3 CH2CI2 268 0.37(3) −2.36(5)
DMF 16 6.2(1) −2.29(5)