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Isoxazole
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in Isoxazole |
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Nitrogen nqcc's in
isoxazole and isoxazole-4D were calculated
on the substitution structure of Stiefvater [1]. These
are compared, for isoxazole, in Table 1 with the experimental nqcc's of
Spoerel et al. [2]; and for isoxazole-4D in Table 2 with the
experimental nqcc's of Sheridan
et al. [3,4]. Structure parameters are given in Table 3. |
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In Tables 1 and 2, RMS is the root mean square
difference between calculated and experimental nqcc's (percentage of the
average of the magnitudes of the experimental nqcc's). RSD is the
calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen nqcc's. |
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Table 1. Nitrogen nqcc's in Isoxazole (MHz). Calculation was made
on the rs structure of Stiefvater [1]. |
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Calc. |
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Expt. [2] |
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14N |
Xaa |
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0.566 |
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0.509(2) |
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Xbb |
- |
0.433 |
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0.512(2) |
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Xcc |
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0.133 |
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0.0022(10) |
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|Xab| |
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5.349 |
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5.40(10) |
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RMS |
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0.096 (28 %) |
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RSD |
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0.030 (1.3 %) |
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Table 2. Nitrogen nqcc's in Isoxazole-4D (MHz). Calculation was made
on the rs structure of Stiefvater [1]. |
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Calc. |
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Expt. [3] |
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14N |
Xaa |
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5.243 |
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5.33(4) |
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Xbb |
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5.376 |
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5.31(7) |
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Xcc |
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0.133 |
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0.02(11) |
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|Xab| |
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0.821 |
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RMS |
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0.11 (3.0 %) |
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RSD |
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0.030 (1.3 %) |
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| Table 3. Molecular structure parameters, rs [1] (Å
and degrees). |
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O(1)N(2) |
1.3995 |
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N(2)C(3) |
1.3132 |
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C(3)C(4) |
1.4260 |
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C(4)C(5) |
1.3598 |
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C(5)O(1) |
1.3457 |
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C(3)H(3) |
1.0751 |
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C(4)H(4) |
1.0720 |
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C(5)H(5) |
1.0728 |
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C(5)O(1)N(2) |
108.82 |
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O(1)N(2)C(3) |
105.36 |
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N(2)C(3)C(4) |
112.22 |
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C(3)C(4)C(5) |
103.06 |
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C(4)C(5)O(1) |
110.54 |
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C(4)C(3)H(3) |
129.09 |
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C(3)C(4)H(4) |
128.46 |
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C(4)C(5)H(5) |
133.40 |
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[1] O.L.Stiefvater, J.Chem.Phys. 63,2560(1975). |
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[2] U.Spoerel, H.Dreizler, W.Stahl, E.Kraka, and D.Cremer, J.Phys.Chem. 100,14298(1996). |
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[3] S.E.Lowe and J.Sheridan, Chem.Phys.Lett. 58,79(1978). |
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[4] O.L.Stiefvater, P.Nösberger, and J.Sheridan, Chem.Phys.
9,435(1975). |
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Oxazole |
Thiazole |
Isothiazole |
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Table of Contents |
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Molecules/Nitrogen |
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Isoxazole.html |
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Last
Modified 3 July 2008 |
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