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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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| Publicado no: | J Phys Chem B |
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| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| 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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