<b>Solvent effects on the magnetic shielding of tertiary butyl alcohol, tertiary butyl amine and related molecules</b>
The magnetic shielding and its polarizabilities, have been calculated for tertiary butyl alcohol and tertiary butyl amine. These have been used to rationalise the solvent shifts of the proton spectra of the interesting cosolvent systems with water recently measured by Kipkemboi, <i>et al</i...
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| Format: | Article |
| Language: | English |
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Chemical Society of Ethiopia
2005-12-01
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| Series: | Bulletin of the Chemical Society of Ethiopia |
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| Online Access: | http://www.ajol.info/index.php/bcse/article/view/21130 |
| Summary: | The magnetic shielding and its polarizabilities, have been calculated for tertiary butyl alcohol and tertiary butyl amine. These have been used to rationalise the solvent shifts of the proton spectra of the interesting cosolvent systems with water recently measured by Kipkemboi, <i>et al</i>. Continuum solvation calculations and calculations of Buckingham A and B for relevant nuclei are presented. New parameters relevant to the <sup>13</sup>C, <sup>15</sup>N and <sup>17</sup>O NMR spectra in the same systems have been calculated. There is wider discussion of the validity of chemical shift estimation methods. New calculations on the related molecules Si(CH<sub>3</sub>)<sub>4</sub> (TMS), <i>neo</i>-pentane C(CH<sub>3</sub>)<sub>4</sub> and tetramethyl ammonium cation N(CH<sub>3</sub>)<sub>4</sub><sup> (+)</sup> have also been presented. |
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| ISSN: | 1011-3924 1726-801X |