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C5H4O2 |
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Oxygen |
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Nuclear
Quadrupole Coupling Constants |
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in 4H-Pyran-4-one |
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Calculation was made of the
oxygen nqcc's in 4H-pyran-4-one on the substitution structure of
MacDonald et al. [1]. The results are shown in Table 1.
Structure parameters are given in Table 2, atomic coordinates in
Table 3. |
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Table 1. Oxygen nqcc's
in 4H-Pyran-4-one (MHz). Calculation was made on the substitution structure of MacDonald et al. [1]. |
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Calc = B1LYP/6-311++G(3df,3p) |
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Calc. |
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Expt. |
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17O(1) |
Xaa |
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3.720 |
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Xbb |
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- 8.785 |
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Xcc |
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5.065 |
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17O(4) |
Xaa |
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- 4.273 |
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Xbb |
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10.629 |
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Xcc |
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- 6.356 |
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RSD |
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0.041 (1.4 %) |
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| Table 2. Molecular structure parameters, rs [1] (Å
and degrees). |
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O(1)C(2) |
1.3583(18) |
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C(2)=C(3) |
1.3438(20) |
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C(3)C(4) |
1.4627(20) |
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C(4)=O(4) |
1.2261(20) |
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C(2)H(2) |
1.0791(18) |
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C(3)H(3) |
1.0818(20) |
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C(6)O(1)C(2) |
117.30(16) |
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O(1)C(2)C(3) |
123.9(2) |
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C(2)C(3)C(4) |
120.9(2) |
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C(3)C(4)C(5) |
113.1(2) |
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O(1)C(2)H(2) |
110.9(2) |
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C(4)C(3)H(3) |
119.1(2) |
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| Table 3. Atomic coordinates, rs [1]. |
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a (Å) |
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b (Å) |
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O(1) |
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1.7799 |
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0.0 |
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C(2,6) |
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1.0732 |
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1.1600 |
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C(3,5) |
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0.2692 |
± |
1.2206
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C(4) |
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1.0752 |
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0.0
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O(4) |
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2.3013 |
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0.0
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H(2,6) |
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1.7336 |
± |
2.0134
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H(3,5) |
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0.7678 |
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2.1807
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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, p464. |
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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-thione |
Maleic
Anhydride |
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4H-Thiopyran-4-thione |
Furan |
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Table of Contents |
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Molecules/Oxygen |
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C5H4O2.html |
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Last
Modified 29 Jan 2005 |
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