3.

Simulated reaction profiles employing rate constants derived from computational energies for reagents, intermediates and transition states (Figure ). The yellow dotted line in all panels indicates the equilibrium position of the reaction. (A) Simulated reaction profile with no removal of water from the reaction. (B) Simulated reaction profile generated by fitting the model to experimental data reported by Ling, Zhong and co-workers to obtain rate constant estimations for water removal (k ₆ and k _–6). (C) Simulated reaction profile with effectively instantaneous removal of water from the reaction. (D) Simulated reaction profile with water removal 2 orders of magnitude faster than the experimentally observed rate.