Pyridine-N-Oxide



 

 









Nitrogen


Nuclear Quadrupole Coupling Constants


in Pyridine-N-Oxide


 







 

 


 




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.
 

 







   







Table 1. Nitrogen nqcc's in Pyridine-N-Oxide (MHz).  Calculation was made on the rs structure of Sørensen et al. [2].
   










Calc.
Expt. [1]
   






14N Xaa 0.823 0.838(3)
Xbb - 0.830 - 0.858(2)
Xcc 0.007 0.020(2)
 
RMS 0.020 (3.5 %)
RSD 0.030 (1.3 %)
 
 
 
 
Table 2. Molecular structure parameters, rs [2] (Å and degrees).
 
N(1)O 1.2806(8)
N(1)C(2) 1.3664(14)
C(2)C(3) 1.3814(16)
C(3)C(4) 1.3953(8)
C(2)H(2) 1.0775(16)
C(3)H(3) 1.0820(8)
C(4)H(4) 1.0787(12)
ON(1)C(2) 120.39(6)
C(6)N(1)C(2) 119.22(10)
N(1)C(2)C(3) 121.01(12)
C(2)C(3)C(4) 120.56(8)
C(3)C(4)C(5) 117.64(4)
N(1)C(2)H(2) 113.83(12)
C(3)C(2)H(2) 125.16(12)
C(2)C(3)H(3) 118.36(8)
C(4)C(3)H(3) 121.08(8)
C(3)C(4)H(4) 121.18(4)


 
 

[1] N.Heineking, H.Dreizler, K.Endo, and Y.Kamura, Z.Naturforsch. 44a,1196 (1989).
[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.

 







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

 








Pyridine
 

 








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Molecules/Nitrogen



 

 













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Last Modified 25 May 2003