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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
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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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O.Snerling, C.J.Nielson, L.Nygaars,
E.J.Pedersen, and G.O.Sørenson, J.Mol.Struct. 27,205(1975):
Preliminary substitution structure. |
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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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