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C5H4S2 |
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Sulfur |
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Nuclear
Quadrupole Coupling Constants |
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in 4H-Thiopyran-4-thione |
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Calculation was made of the 33S
nqcc's in 4H-thiopyran-4-thione on the heavy atom substitution
structure of
MacDonald et al. [1], with the positions of the hydrogen atoms
estimated by MP2/6-31G(d,p) optimization. The results are shown
in Tables 1 and 2.
Structure parameters are given in Table 3, heavy atom coordinates
in
Table 4. |
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Table 1. 33S(1) nqcc's
in 4H-Thiopyran-4-thione (MHz). Calculation was made on the rs/ropt structure. |
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Calc [a] B3LYP/6-311G(3df,3p) |
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Calc [b] B3LYP/TZV+G(3df,3p) |
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Calc [a]
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Calc [b] |
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Expt. |
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Xaa |
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3.25 |
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3.07 |
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Xbb |
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28.63 |
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27.61 |
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Xcc |
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25.37 |
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24.54 |
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RSD |
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0.39 (1.7 %) |
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0.35 (1.5 %) |
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Table 2. 33S(4) nqcc's
in 4H-Thiopyran-4-thione (MHz). Calculation was made on the rs/ropt structure. |
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Calc [a] B3LYP/6-311G(3df,3p) |
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Calc [b] B3LYP/TZV+G(3df,3p) |
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Calc [a]
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Calc [b] |
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Expt. |
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Xaa |
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26.00 |
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25.10 |
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Xbb |
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41.97 |
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40.62 |
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Xcc |
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15.97 |
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15.52 |
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RSD |
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0.39 (1.7 %) |
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0.35 (1.5 %) |
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| Table 3. Molecular structure parameters, rs/ropt [1] (Å
and degrees). |
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rs |
S(1)C(2) |
1.759(4) |
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C(2)=C(3) |
1.342(4) |
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C(3)C(4) |
1.406(4) |
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C(4)=S(4) |
1.671(2) |
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C(6)S(1)C(2) |
101.4(2) |
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S(1)C(2)C(3) |
122.4(3) |
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C(2)C(3)C(4) |
128.1(3) |
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C(3)C(4)C(5) |
117.5(3) |
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ropt |
C(2)H(2) |
1.0823 |
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C(3)H(3) |
1.0830 |
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S(1)C(2)H(2) |
113.35 |
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C(4)C(3)H(3) |
117.75 |
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| Table 4. Heavy atom coordinates, rs [1]. |
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a (Å) |
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b (Å) |
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S(1) |
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2.2299 |
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0.0 |
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C(2,6) |
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1.116 |
± |
1.362 |
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C(3,5) |
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0.216 |
± |
1.202
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C(4) |
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0.946 |
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0.0
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S(4) |
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2.6172 |
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0.0
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[1] J.N.MacDonald, S.A.MacKay, J.K.Tyler, A.P.Cox, and I.C.Ewart,
J.Chem.Soc., Faraday Trans. II, 77,79(1981); Landolt-Börnstein,
V15, p463. |
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"Density functional theory and Hartree-Fock-density
functional theory calculations of 17O, 33S,
and 73Ge quadrupole coupling constants" W.C.Bailey,
F.M.Gonzalez, and J.Castiglione, Chem.Phys. 260,327(2000).
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4H-Pyran-4-one |
Maleic
Anhydride |
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4H-Pyran-4-thione |
Thiophene |
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Table of Contents |
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Molecules/Sulfur |
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C5H4S2.html |
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Last
Modified 12 Feb 2005 |
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