Abstract
Details of the structural diffusion mechanism in proton transfer (PT) reactions involving a hydroxide ion in water and the structure of the solvated ions and transfer intermediates are in dispute. Here, we elucidate the mechanism of PT involving a hydroxide ion in water by molecular dynamics simulations using a dissociating water model based on ab initio calculations. We find that the hydroxide ion in bulk water is present as the four-coordinated OH− (H2O)4 complex, which loses a water molecule before a PT occurs through the formation of proton sharing intermediates in general agreement with the previously disputed first principles studies of small systems.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
