Single-product channels, multiple reaction paths

EXPLORING MULTIPLE REACTION PATHS TO A SINGLE PRODUCT CHANNEL... 

Figure 12 (from the chapter Exploring Multiple Reaction Paths to a Single Product Channel ). Two-dimensional cut through the potential surface for fragmentation of the transition state [OH CH3 ] complex as a function of the CF bond length and the FCO angle. All other coordinates are optimized at each point of this PES. Pathway 1 is the direct dissociation, while pathway 2 leads to the hydrogen-bonded [CH3OH F ] structure. The letter symbols correspond to configurations shown in Fig. 11. Reprinted from [63] with permission from the American Association for the Advancement of Science.

Figure 16 (from the chapter Exploring Multiple Reaction Paths to a Single Product Channel ). Projections onto 2D surfaces of trajectories (in green) of CH3O — H2 -H HCO. The left column is a projection onto the surface of Fig. 15. The right column is a projection onto the surface of Fig. 14. The black contour represents the saddle point energy for the H+ H2CO H2 + HCO reaction. Blue contours are lower in energy red contours are higher. Reprinted with permission from [67]. Copyright 2001 American Chemical Society.

Exploring Multiple Reaction Paths to a Single Product Channel... 

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