Hydrolysis of Metal Ions from the Perspective of Proton Transport in Liquid Water
DOI:
https://doi.org/10.26534/kimika.v24i1.25-31Keywords:
proton transfer, hydrolysis, hydrogen bonding, Grotthuss mechanism, QMCF-MDAbstract
The  dynamics  of  proton  transfer  reactions  still  persists  as  an  open  question  to  both experimentalists  and  theoreticians.  Theoretical  studies  on  liquid  water  indicate  that  the molecular  processes  involved  occur  at  timescales  transparent  to  conventional  detection.  In contemporary  models,  the  anomalous  diffusion  of  a  proton  in  liquid  water  appears  to  be closely  tied  to  how  hydrogen  bonding  patterns  evolve,  which  suggests  that  proton dissociation  proceed  only  if  certain  conditions  are  met:  structural  patterns  and  dynamics satisfied  over  a  network of hydrogen  bonded  molecules.  These  have  been  verified  through simulations of highly charged metal ions in aqueous solution in which quantum mechanical calculations  are  explicitly  invoked  to  allow  the  occurrence  of  hydrolytic  events. The  results obtained thereof have given insight into the proper evaluation of proton transfer events and how they can be understood in the context of many body interactions.References
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