Skip to main content
. 2015 Jan 16;54(4):1535–1542. doi: 10.1021/ic502535f

Figure 4.

Figure 4

(A) Gas-phase free energy profile for the hydroxylation of toluene by 2 at the UB3LYP/6-31G*, LANL2DZ (Fe) level of theory. Violet and black colors represent energy profiles at S = 3/2 and S = 1/2 spin states, respectively. All of the values are in kcal mol–1. (B) Electronic energy profile for the rate-determining step of toluene hydroxylation catalyzed by 2. All of the values correspond to gas-phase data. Values outside and inside the parentheses correspond to the ROM062X/6-31G*, LANL2DZ (Fe) and UB3LYP/6-31G*, LANL2DZ (Fe) levels of theory, respectively. Black, green, and yellow colors represent the energy profile with zero, one, and two explicitly added water molecules, respectively. (i, ii, and iii) UB3LYP optimized transition state structures for the hydrogen atom abstraction rate-determining step (RDS) with zero, one, and two explicitly added water molecules, respectively. Hydrogen atoms not involved in the reaction coordinate are removed for clarity. All of the values are in kcal mol–1. All atom–atom distances are in Å.