4-F-C5H4N




 






 








Nitrogen


Nuclear Quadrupole Coupling Constants


in 4-Fluoropyridine


 








 








 


 





Calculation was made here of the nitrogen nqcc's in 4-fluoropyridine on a molecular structure given by B3P86/6-31G(3d,3p) optimization. These are shown in Table 1.  Structure parameters are given in Table 2, atomic coordinates in Table 3, and rotational constants in Table 4.

 








In Tables 1, RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.

 








 








   







Table 1. Nitrogen nqcc's in 4-Fluoropyridine (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.

 









Calc.
Expt.
   







14N Xaa - 4.761




Xbb
1.589




Xcc
3.172




ETA *
0.332



 







RSD
0.030 (1.3 %)



 







 








* ETA = (Xbb - Xcc)/Xaa = (Xxx - Xyy)/Xzz.

 







 
 




Table 2.  4-Fluoropyridine and Pyridine.  Molecular structure parameters, ropt ( and degrees).
 







4-F-Pyridine Pyridine








N(1)C(2)
1.3330 1.3336


C(2)C(3)
1.3901 1.3904


C(3)C(4)
1.3829 1.3885


C(4)F(4)
1.3367


C(2)H(2)
1.0873 1.0880


C(3)H(3)
1.0830 1.0845


C(6)N(1)C(2)
117.00 117.03


N(1)C(2)C(3)
124.25 123.80


C(2)C(3)C(4)
116.80 118.44


C(3)C(4)C(5)
120.91 118.50


N(1)C(2)H(2)
116.11 115.94


C(2)C(3)H(3)
122.24 120.21



 








 














Table 3.  4-Fluoropyridine.  Atomic coordinates, ropt.
 







 a ()
 b ()







N(1) - 1.8476
0.0

C(2,6) - 1.1510 1.1366

C(3.5)
0.2375 1.2031

C(4)
0.9194
0.0

Cl(4)
2.2561
0.0

H(2,6) - 1.7334 2.0548

H(3,5)
0.7707 2.1458


 








 












Table 4.  4-Fluoropyridine.  Rotational Constants (MHz).
 




Calc ropt     Expt.





A 6049.9

B 2593.4

C 1815.2



 









 









Related ...

M.J.S.Dewar, Y.Yamaguchi, S.Doraiswamy, S.D.Sharma, and S.H.Suck, Chem.Phys. 41,21(1979).

S.D.Sharma and S.Doraiswamy, Chem.Phys.Lett. 41,192(1976).

 









 








Pyridine 2-Chloropyridine 3-Chloropyridine

2-Fluoropyridine 3-Fluoropyridine 4-Chloropyridine

2-Bromopyridine 3-Bromopyridine 4-Bromopyridine

 








 








Table of Contents





Molecules/Nitrogen




 








 













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Last Modified 15 Nov 2003