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. Author manuscript; available in PMC: 2014 Jan 10.
Published in final edited form as: J Phys Chem B. 2012 Dec 24;117(1):94–103. doi: 10.1021/jp3084277

Figure 2.

Figure 2

Gas phase potential energy profiles for the 2’-O-transesterification of 2-hydroxy ethyl methyl phosphate (see inset) at the B3LYP/6-31+G(d) (red), B3LYP/6-31G(d) (blue), and AM1/d-PhoT (green) levels (as implemented in Gaussian 0986 and AMBER12/AmberTools1229,37,87 respectively). The approximate reaction coordinate paths are obtained via constrained optimization at different coordinate values (using the DL-FIND library88). Crosses denote the location of optimized minima and transition states. All energies are relative to the optimized minimum at the relevant level of theory.