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• W2316454064 endingPage "537" @default.
• W2316454064 startingPage "529" @default.
• W2316454064 abstract "Structural and magnetic properties of one anionic and one cationic amphiphile molecule (sodium octanoate and hexadecyltrimethylammonium chloride, respectively) in water are studied comparing different methods to account for the presence of the solvent. Calculated 13 C NMR chemical shifts are used as the probe for accuracy of the theoretical electronic structures obtained with different descriptions of the surfactants in water solution. The best agreement with the experimental data are obtained by averaging 13 C NMR isotropic chemical shifts over a large number of conformational structures of sodium octanoate while considering the electronic structure of the solvent molecules. The 13 C chemical shift values of the hexadecyltrimethylammonium alkane chain are systematically overestimated by 10–15 ppm even if an extensive conformational sampling and water as the polarized continuum medium have been taken into consideration. The role of the basis set quality has been studied and discussed as well." @default.
• W2316454064 created "2016-06-24" @default.
• W2316454064 creator A5011201234 @default.
• W2316454064 creator A5016520836 @default.
• W2316454064 creator A5053377675 @default.
• W2316454064 creator A5067782239 @default.
• W2316454064 date "2013-07-01" @default.
• W2316454064 modified "2023-10-06" @default.
• W2316454064 title "¹³C NMR chemical shift calculations of charged surfactants in water — A combined density functional theory (DFT) and molecular dynamics (MD) methodological study" @default.
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• W2316454064 doi "https://doi.org/10.1139/cjc-2012-0505" @default.

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