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Pyridine-N-Oxide
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in Pyridine-N-Oxide |
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In Table 1, 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 Pyridine-N-Oxide (MHz). Calculation was made
on the rs structure of Sørensen et al. [2]. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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0.823 |
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0.838(3) |
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Xbb |
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0.830 |
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0.858(2) |
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Xcc |
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0.007 |
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0.020(2) |
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RMS |
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0.020 (3.5 %) |
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RSD |
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0.030 (1.3 %) |
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| Table 2. Molecular structure parameters, rs [2] (Å
and degrees). |
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N(1)O |
1.2806(8) |
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N(1)C(2) |
1.3664(14) |
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C(2)C(3) |
1.3814(16) |
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C(3)C(4) |
1.3953(8) |
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C(2)H(2) |
1.0775(16) |
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C(3)H(3) |
1.0820(8) |
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C(4)H(4) |
1.0787(12) |
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ON(1)C(2) |
120.39(6) |
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C(6)N(1)C(2) |
119.22(10) |
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N(1)C(2)C(3) |
121.01(12) |
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C(2)C(3)C(4) |
120.56(8) |
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C(3)C(4)C(5) |
117.64(4) |
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N(1)C(2)H(2) |
113.83(12) |
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C(3)C(2)H(2) |
125.16(12) |
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C(2)C(3)H(3) |
118.36(8) |
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C(4)C(3)H(3) |
121.08(8) |
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C(3)C(4)H(4) |
121.18(4) |
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[1] N.Heineking, H.Dreizler, K.Endo, and Y.Kamura, Z.Naturforsch.
44a,1196 (1989). |
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[2] G.O.Sørensen,
Å.Tang-Pedersen, and E.J.Pedersen, J.Mol.Struct. 101,263(1983);
Landolt-Bõrnstein, Structure Data of Free Polyatomic Molecules,
vol. 15, ed. O.Madelung, Spronger-Verlag. |
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Pyridine |
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Table of Contents |
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Molecules/Nitrogen |
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PyridineNO.html |
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Last
Modified 25 May 2003 |
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