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Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics

Protonation by carbonic acid H(2)CO(3) of the strong base methylamine CH(3)NH(2) in a neutral contact pair in aqueous solution is followed via Car–Parrinello molecular dynamics simulations. Proton transfer (PT) occurs to form an aqueous solvent-stabilized contact ion pair within 100 fs, a fast time...

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Detalhes bibliográficos
Publicado no:J Phys Chem B
Main Authors: Daschakraborty, Snehasis, Kiefer, Philip M., Miller, Yifat, Motro, Yair, Pines, Dina, Pines, Ehud, Hynes, James T.
Formato: Artigo
Idioma:Inglês
Publicado em: 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5763008/
https://ncbi.nlm.nih.gov/pubmed/26879554
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.5b12742
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