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C4H4O |
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Oxygen |
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Nuclear
Quadrupole Coupling Constants |
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in Furan |
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Calculation was made of the 17O nqcc's in furan
on the substitution structure of Mata et al [1] and on a structure obtained
by B3PW91/6-31G(2d,2pd) optimization. The results are shown in
Tables 1 and 2. Structure parameters are compared in Table 3. |
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Table 1.
17O nqcc in Furan
(MHz). Calculation was made
on the substitution structure of Mata et al. [1]. |
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Model |
i j |
X i j |
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B1B95/6-311++G(3df,3p) |
aa |
3.838 |
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bb |
- 7.838 |
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cc |
3.999 |
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B1LYP/6-311++G(3df,3p) |
aa |
3.848 |
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bb |
- 7.925 |
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cc |
4.077 |
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B3LYP/6-311++G(3df,3p) |
aa |
3.872 |
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bb |
- 7.922 |
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cc |
4.050 |
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Table 2.
17O nqcc in Furan
(MHz). Calculation was made
on the B3PW91/6-31G(2d,2pd) optimized structure. |
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Model |
i j |
X i j |
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B1B95/6-311++G(3df,3p) |
aa |
3.922 |
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bb |
- 7.812 |
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cc |
3.890 |
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B1LYP/6-311++G(3df,3p) |
aa |
3.930 |
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bb |
- 7.897 |
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cc |
3.966 |
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B3LYP/6-311++G(3df,3p) |
aa |
3.954 |
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bb |
- 7.895 |
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cc |
3.941 |
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| Table 3. Structure parameters (Å
and degrees). |
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rs [1] |
ropt |
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O(1)C(2) |
1.3622 |
1.3555 |
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C(2)C(3) |
1.3610 |
1.3574 |
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C(3)C(4) |
1.4301 |
1.4314 |
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C(2)H(2) |
1.0748 |
1.0768 |
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C(3)H(3) |
1.0768 |
1.0781 |
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C(5)O(1)C(2) |
106.56 |
106.78 |
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O(1)C(2)C(3) |
110.65 |
110.69 |
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C(2)C(3)C(4) |
106.07 |
105.92 |
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O(1)C(2)H(2) |
115.98 |
115.66 |
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C(4)C(3)H(3) |
127.83 |
127.67 |
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[1] F.Mata, M.C.Martin, G.O.Sørensen, J.Mol.Struct.
48,157(1978). |
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2-Bromofuran |
3-Bromofurane
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Thiophene |
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Maleic Anhydride |
4H-Pyran-4-one |
4H-Pyran-4-thione |
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Table of Contents |
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Molecules/Oxygen |
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Furan.html |
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Last
Modified 30 Sept 2004 |
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