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H2C=C=S
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Sulfur |
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Nuclear
Quadrupole Coupling Constants |
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in
Thioketene |
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Table 1.
33S nqcc's in Thioketene (MHz). Calculation was
made
on the substitution structure of Georgiou, et al. [1]. |
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Model |
i j |
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Xij |
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B3LYP/6-311G(3df,3p) |
aa |
- |
16.06 |
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bb |
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16.05 |
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cc |
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32.11 |
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B3LYP/TZV+G(3df,3p) |
aa |
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16.09 |
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bb |
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15.94 |
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cc |
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32.03 |
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B3LYP/QZVP |
aa |
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15.64 |
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bb |
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16.17 |
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cc |
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31.81 |
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| Table 2. Thioketene.
Molecular structure parameters, rs [1]
(Å and degrees). |
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rs [1] |
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SC |
1.554(3) |
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CC |
1.314(3) |
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CH |
1.090(6) |
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HCH |
120.3(5) |
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[1] K.Georgiou, H.W.Kroto, and
B.M.Landsberg, J.Mol.Spectrosc. 77,365(1979). |
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H2C=C=O |
H2C=S |
H2C=O |
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Table of Contents |
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Molecules/Sulfur |
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H2CCS.html |
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Last
Modified 8 Dec 2009 |
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