Carbinolamine dehydration with participation of an intermediate water.

<p>Panel A shows proton transfers associated with the carbinolamine dehydration in this unforced reaction mediated via a water intermediate. Panel B shows the transfer of the water proton to the carbinolamine oxygen to form the product water. Panel C shows trajectory plots for the oxygen departure (dehydration) and the product separation (bonding) distance (product water formation). The progress of the simulation is shown color coded as indicated in the palette. The identities of the atoms in quantum region functional groups are shown in color: black, red or blue. The time between samples of the trajectory was 2.5 ps.