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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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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2007
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| Assuntos: | |
| Acesso em linha: | 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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