2-F-4-Cl-C5H3N



 

 








Nitrogen and Chlorine


Nuclear Quadrupole Coupling Constants

in 2-Fluoro-4-Chloropyridine


 







 
 
Calculation was made of the nitrogen and chlorine nqcc tensors in 2-fluoro-4-chloropyridine on a molecular structure giveen by B3P86/6-31G(3d,3p) optimization.  These are shown in Tables 1 - 3.  Structure parameters are given in Table 4, atomic coordinates in Table 5, and rotational constants in Table 6.
 
In Tables 1 - 3, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.  RSD is the calibration residual standard deviation of the model for calculation of the nqcc's.
 

 







   







Table 1. Nitrogen nqcc's in 2-F-4-35Cl-Pyridine (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.
 




Calc.
Expt.
   






14N Xaa - 3.864
Xbb 1.235
Xcc 2.629
|Xab| 1.693
 
RSD 0.030 (1.3 %)
 
  Xxx 1.746
Xyy 2.629
Xzz - 4.375
ETA 0.202
Øz,a 16.79
Øa,bi 16.36
Øz,bi *   0.43
 
 
* The z-axis makes an angle of 0.43o with the external bisector ( 'bi' ) of the C(6)N(1)C(2) angle, and tilts toward C(6).
 
 
   







Table 2.  Chlorine nqcc's in 2-F-4-35Cl-Pyridine (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.
   










Calc.
Expt.
   






35Cl Xaa - 63.26
Xbb 31.45
Xcc 31.81
|Xab| 31.58
 
RSD 0.49 (1.1 %)
   
  Xxx 41.01
Xyy 31.81
Xzz - 72.82
ETA - 0.126
Øz,a 16.85
Øa,CCl 16.92
Øz,CCl   0.07
 
 
 
   







Table 3.  Nitrogen and Chlorine nqcc's in 2-F-4-37Cl-Pyridine (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.
   










Calc.
Expt.
   






14N Xaa - 3.888
Xbb 1.259
Xcc 2.629
|Xab| 1.659
   
RSD 0.030 (1.3 %)
   
37Cl Xaa - 50.20
Xbb 25.13
Xcc 25.07
|Xab| 17.56
   
RSD 0.44 (1.1 %)
 
 
 
 
Table 4.  2-Fluoro-4-Chloropyridine.  Molecular structure parameters, ropt (Å and degrees).
 
N(1)C(2) 1.3093
C(2)C(3) 1.3896
C(3)C(4) 1.3846
C(4)C(5) 1.3921
C(5)C(6) 1.3856
C(6)N(1) 1.3367
C(2)F(2) 1.3327
C(3)H(3) 1.0816
C(4)Cl(4) 1.7248
C(5)H(5) 1.0820
C(6)H(6) 1.0865
C(6)N(1)C(2) 116.20
N(1)C(2)C(3) 126.37
C(2)C(3)C(4) 115.88
C(3)C(4)C(5) 120.13
C(4)C(5)C(6) 117.38
C(5)C(6)N(1) 124.04
N(1)C(2)F(2) 116.08
C(2)C(3)H(3) 121.35
C(3)C(4)Cl(4) 119.80
C(4)C(5)H(5) 121.19
C(5)C(6)H(6) 120.04


 
 
Table 5.  2-F-4-35Cl-Pyridine.  Atomic coordinates, ropt.
 
 a (Å)  b (Å)
N(1) -
1.8323 0.8757
C(2) - 1.4815 - 0.3857
C(3) - 0.1828 - 0.8799
C(4) 0.8251 0.0695
C(5) 0.5083 1.4250
C(6) - 0.8349 1.7655
F(2) - 2.4778 - 1.2710
Cl(3) 0.0146 - 1.9433
H(4) 2.4752 - 0.4324
H(5) 1.2820 2.1813
H(6) - 1.1310 2.8109
 
 

Table 6.  2-F-4-35Cl-Pyridine.  Rotational Constants (MHz).
 
Calc ropt        Expt.
A  3677.2
B  1183.0
C    895.0


 
 

Pyridine 4-Chloropyridine 3,4-Dichloropyridine

3-Fluoro-4-Chloropyridine 2,4-Dichloropyridine
 
 

Table of Contents





Molecules/Nitrogen




Molecules/Chlorine



 

 













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Last Modified 9 Feb 2004