. Author manuscript; available in PMC: 2008 Sep 12.

Published in final edited form as: J Am Chem Soc. 2007 Apr 6;129(17):5710–5718. doi: 10.1021/ja070025z

Table 4.

Results from SAM1/SCI calculations on the reaction path between planar and twisted structures in the lowest singlet excited state. Shown are the experimental quantum yields, the interplanar angles at both the nearly-planar intermediate (I) and the transition state (TS), along with the activation barrier.

Dye	φ_f^a	I (φ₁,φ₂) ^b	TS (φ₁,φ₂) ^c	ΔE (eV) ^d
TO	0.027	(16°, -4°)	(65°,4°)	0.160
TO-1F	0.029	(19°, 3°)	(53°,3°)	0.073
TO-p2F	0.038	(13°, 14°)	(70°,1°)	0.027
TO-4F	0.051	(7°, 6°)	(49°,0°)	0.027
TO-CF₃	0.017	(64°, 3°)	(72°,1°)	0.063

^(a)

Experimental quantum yield φ_f (90% glycerol),

^(b)

φ₁ and φ₂ at the local minima,

^(c)

φ₁ and φ₂ at the transition state,

^(d)

the activation energy for transition from the intermediate to the transition state.