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SCl2 |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in Sulfur Dichloride |
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In Table 1, RMS is the root mean square difference
between calculated and experimental diagonal nqcc's (percentage of the
average of the magnitudes of the experimental nqcc's). RSD is the
calibration residual standard deviation for the B1LYP/TZV(3df,2p) model
for calculation of the chlorine nqcc's. |
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Subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor. The nqcc y-axis is chosen coincident with the
inertia c-axis, these are perpendicular to the molecular plane.
Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
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Table 1. Chlorine
nqcc's in SCl2 (MHz). Calculation was made on the substitution molecular structure of Bizzocchi et al. [2]. |
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Calc. |
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Expt. [1] |
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35Cl |
Xaa |
- |
38.86 |
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38.671(11) |
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Xbb |
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- 9.32 |
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- 9.1231(43) |
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Xcc |
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48.19 |
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47.7945(66) |
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Xab |
± |
53.86 |
± |
53.76(23) |
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RMS |
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0.28 (0.87 %) |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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31.76 |
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31.86(23) |
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Xyy |
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48.19 |
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47.7945(66) |
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Xzz |
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79.94 |
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79.65(23) |
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ETA |
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0.205 |
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Øz,a |
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37.33 |
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37.317(31) |
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Øa,CCl |
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38.64 |
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Øz,CCl |
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1.31 |
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1.3 |
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37Cl |
Xaa |
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30.63 |
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Xbb |
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- 7.35 |
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Xcc |
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37.98 |
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Xab |
± |
42.45 |
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The angle between the two z-axes is 2.6o larger than
the ClSCl angle. This is typical of the XCl2 dichloride
moiety. |
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| Table 2. Molecular structure parameters rs
[2] (Å and degrees). |
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SCl |
2.0128 |
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ClSCl |
102.71 |
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[1] I.Merke and H.Dreizler, Z.Naturforsch. 47a,1141(1992). |
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[2] L.Bizzocchi, L.Cludi, C.Delgi Esposti,
and A.Giorgi, J. Mol. Spectrosc. 204,275(2000). |
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OCl2 |
OCCl2 |
SCCl2 |
HOCl |
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Table of Contents |
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Molecules/Chlorine |
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SCl2.html |
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Last
Modified 4 June 2003 |
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