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First-principles calculation of pK(a) for cocaine, nicotine, neurotransmitters, and anilines in aqueous solution

The absolute pK(a) values of 24 representative amine compounds, including cocaine, nicotine, 10 neurotransmitters, and 12 anilines, in aqueous solution were calculated by performing first-principles electronic structure calculations that account for the solvent effects using four different solvation...

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Bibliografische gegevens
Hoofdauteurs: Lu, Haiting, Chen, Xi, Zhan, Chang-Guo
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2007
Onderwerpen:
Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2882246/
https://ncbi.nlm.nih.gov/pubmed/17691837
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp072917r
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