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The isotropic nuclear magnetic shielding constants of acetone in supercritical water: A sequential Monte Carlo/quantum mechanics study including solute polarization
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10.1063/1.2951995
/content/aip/journal/jcp/129/3/10.1063/1.2951995
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/3/10.1063/1.2951995

Figures

Image of FIG. 1.
FIG. 1.

Illustration of the average solvent electrostatic configuration (ASEC) of one acetone in supercritical water with 100 uncorrelated configurations and each one with 320 water molecules.

Image of FIG. 2.
FIG. 2.

Calculated average values of the dipole moments with respect to the number of iterations for obtaining the solute polarization. Open circles are for normal and filled circles are for supercritical water.

Image of FIG. 3.
FIG. 3.

Convergence of the results for the (top) and (bottom) isotropic shielding constants of acetone in water at supercritical and normal conditions, during the iterative procedure for including solute polarization.

Image of FIG. 4.
FIG. 4.

Histogram of the (top) and (bottom) chemical shifts of acetone from normal to supercritical water calculated at the level. Results obtained after including solute polarization.

Tables

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Table I.

Results for the isotropic shielding constants (in ppm) of isolated acetone obtained at B3LYP and PBE1PBE levels using the basis set.

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Table II.

Results for the isotropic shielding constants (in ppm) of acetone in water at supercritical and normal conditions, calculated at B3LYP and PBE1PBE levels using the basis set. In NW and SCW, the calculated values were obtained as average over 100 uncorrelated configurations composed of one acetone plus ten water molecules. Uncertainty shown is the statistical error.

Generic image for table
Table III.

results for the isotropic shielding constants (in ppm) of acetone in water at supercritical and normal conditions. Calculated shielding values were obtained as average over 50 uncorrelated configurations. Uncertainty is the statistical error.

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Table IV.

Comparison of the results for the isotropic shielding constants (in ppm) of acetone and the nearest water with acetone and the hydrogen-bonded (HB) water, in the supercritical and normal conditions. The shielding values were obtained as average over 50 uncorrelated configurations in which the acetone makes one hydrogen bond with water. Uncertainty shown is the statistical error. In all calculations the explicit water molecules are embedded in a solvation shell of 320 water molecules treated as simple point charges.

Generic image for table
Table V.

results for the atomic charges (in ) and dipole moment (in D) of acetone in water at supercritical and normal conditions, during the iteration procedure of its in-solution polarization. The calculated values were obtained with the ASEC with 100 uncorrelated configurations (see text).

Generic image for table
Table VI.

Dependence of the isotropic shielding constants (in ppm) with the solute polarization for acetone in normal and supercritical water. Only the iterations 0 (unpolarized) and 5 (polarized) are shown. The calculated values, using method, were obtained with the ASEC with 100 uncorrelated configurations (see text).

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/content/aip/journal/jcp/129/3/10.1063/1.2951995
2008-07-15
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The isotropic nuclear magnetic shielding constants of acetone in supercritical water: A sequential Monte Carlo/quantum mechanics study including solute polarization
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/3/10.1063/1.2951995
10.1063/1.2951995
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