Hydrogenation energy profile

Fig. 4. Schematic representation of energy profiles for the pathways for the hydrogenation of a prochiral precursor to make L-dopa (19). The chiral...

Pomes, R. Roux, B., Free energy profiles for H+ conduction along hydrogen-bonded chains of water molecules, Biophys. J. 1998, 75, 33-40... 

Figure 7. Calculated potential energy profile of the reaction B1 (A7) + H2, the addition of the second hydrogen molecule to the Zr(ji-N2)Zr core of the complex Al. Numbers given in parentheses were obtained upon constraining the Zr-P distances to 2.

Strength, in proceeding along the reaction coordinate. A free energy profile for the reaction involving the wild type and the mutant (Tyr-34 to Phe) is shown in Fig. 17 (Wells and Fersht, 1986). Similar profiles have been constructed for other mutations and the result is a clear picture of the role of the hydrogen bonds in catalysis. 

Figure 10.13 Energy profile, intermediates, and transition states (TS) obtained by the B3LYP and MP2 (in parentheses) methods for proton transfer from CF3OH to the hydridic hydrogen of the ion [BH4] . (Reproduced with permission from ref. 39.)...

Figure 10.15 Energy profile obtained by DFT calculations for proton transfer to hydridic hydrogen in hydride It from the dimer (CF3COOH)2 (TFA). Energies are given in kcal/mol. (Reproduced with permission from ref. 6.)...

Fig. 6 The energy profile for a cyclic double hydrogen bond in acetic acid. Filled squares, total energy, open squares, atom-atom Coulombic energy, triangles. correct Coulombic energy. The result is insensitive to the choice of atomic point charges according to common schemes (e.g., Muliiken, ESP, etc.)...

Fig. 4. Energy profiles in THF for both concerted pathways at B3LYP level for the hydrogenation of ketones by the Shvo s catalyst. Inner-sphere mechanism dashed fine outer-sphere mechanism solid line.

Figure 6.8. Gibbs energy profiles of a proton discharge process resulting in a metal-hydrogen bond formation. The difference in the Gibbs energy of adsorption of hydrogen between metal 1 to metal 2 lowers the activation barrier for the discharge and makes metal 2 the electrocatalytically more favorable (active) electrode material.

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