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Relativistic effects on the nuclear magnetic resonance shielding of FX (X = F, Cl, Br, I, and At) molecular systems
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10.1063/1.3587051
/content/aip/journal/jcp/134/20/10.1063/1.3587051
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/20/10.1063/1.3587051

Figures

Image of FIG. 1.
FIG. 1.

Relativistic corrections to (X) versus Z for the fluorine halogens and hydrogen halides.

Image of FIG. 2.
FIG. 2.

Parallel and perpendicular SO contributions to the shielding of the X nucleus in FX (X = F, Cl, Br, I, and At).

Image of FIG. 3.
FIG. 3.

Difference between the relativistic correction to and the MC estimation defined as in Ref. 31.

Image of FIG. 4.
FIG. 4.

SO and MC contributions to the anisotropy.

Tables

Generic image for table
Table I.

Calculated molecular bond distances (in Å) and basis set used for calculation on FX molecules in the present work.

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Table II.

Full four-component values of σ p and σ d (in ppm) for FX compounds (X = F, Cl, Br, I, At) with the gauge origin taken at the F (X) nucleus. Expt. data (obtained considering Flygare's model) are included in footnotes when available.

Generic image for table
Table III.

Shielding anisotropy (in ppm) calculated with our fully relativistic polarization propagator method and Flygare's model for FX compounds (X = F, Cl, Br, I, At). The gauge origin is placed at the F (X) nucleus site.

Generic image for table
Table IV.

Comparison of σ(F) (taken from Ref. 32) and σ p (X) (obtained from the experimental spin-rotation constants) with our calculations for XF (X= F, Cl, Br, and I) compounds. All values are given in ppm.

Generic image for table
Table V.

Paramagnetic parallel contributions to SO, SF, and paramagnetic contribution to both span and shieldings for FX compounds (X = F, Cl, Br, I, At). In parenthesis the corresponding values for σ(F) are given. All units are given in ppm.

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/content/aip/journal/jcp/134/20/10.1063/1.3587051
2011-05-27
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Relativistic effects on the nuclear magnetic resonance shielding of FX (X = F, Cl, Br, I, and At) molecular systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/20/10.1063/1.3587051
10.1063/1.3587051
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