2-CN-C5H4N



 

 








Nitrogen


Nuclear Quadrupole Coupling Constants


in 2-Cyanopyridine


 







 
 
Calculation was made here of the nitrogen nqcc's in 2-cyanopyridine on a structure optimized at the B3P86/6-31G(3d,3p) level of theory.  These nqcc's are shown in Tables 1 and 2.  Structure parameters are given in Table 3, atomic coordinates in Table 4, and rotational constants in Table 5.
 
In Tables 1 and 2, 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 B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.
 

 







   







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




Calc.
Expt.
   






14N Xaa - 0.436
Xbb - 2.984
Xcc 3.420
|Xab| 3.035
 
RSD 0.030 (1.3 %)
 
  Xxx 1.581
Xyy 3.420
Xzz - 5.001
ETA 0.368
Øz,a 56.38
Øa,bi 58.51
Øz,bi *   2.13
 
 
* The z-axis makes an angle of 2.13o with the external bisector ( 'bi' ) of the C(6)N(1)C(2) angle, and tilts toward C(6), away from CN.
 
 
   







Table 2.  Cyano Nitrogen nqcc's in 2-Cyanopyridine (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.
   










Calc.
Expt.
   






14N Xaa - 4.367
Xbb 2.199
Xcc 2.168
|Xab| 0.167
 
RSD 0.030 (1.3 %)
   
  Xxx 2.203
Xyy 2.168
Xzz - 4.371
ETA - 0.008
Øz,a 1.46
Øa,CN 1.81
Øz,CN 0.36
 
 
 
 
Table 3.  2-Cyanopyridine and Pyridine.  Molecular structure parameters, ropt (Å and degrees).
 
2-CN-Pyridine Pyridine
N(1)C(2) 1.3377 1.3336
C(2)C(3) 1.3949 1.3904
C(3)C(4) 1.3873 1.3885
C(4)C(5) 1.3875 1.3885
C(5)C(6) 1.3927 1.3904
C(6)N(1) 1.3289 1.3336
C(3)H(3) 1.0834 1.0845
C(4)H(4) 1.0844 1.0851
C(5)H(5) 1.0839 1.0845
C(6)H(6) 1.0870 1.0880
C(2)C(7) 1.4398
C(7)N(8) 1.1569
C(6)N(1)C(2) 116.82 117.03
N(1)C(2)C(3) 124.16 123.80
C(2)C(3)C(4) 117.93 118.44
C(3)C(4)C(5) 118.69 118.50
C(4)C(5)C(6) 118.63 118.44
C(5)C(6)N(1) 123.76 123.80
N(1)C(2)C(7) 116.65
C(2)C(7)N(8) 182.09 *
C(2)C(3)H(3) 120.12 120.21
C(3)C(4)H(4) 120.40 120.75
C(4)C(5)H(5) 121.24 121.35
C(5)C(6)H(6) 120.45 120.26
* CN tilts away from the pyridinic nitrogen.


 
 
Table 4.  2-Cyanopyridine.  Atomic coordinates, ropt.
 
 a (Å)  b (Å)
N(1) - 0.1022 - 1.1928
C(2) 0.5035 - 0.0002
C(3) - 0.1709 1.2208
C(4) - 1.5580 1.1971
C(5) - 2.2030 - 0.0313
C(6) - 1.4310 - 1.1905
C(7) 1.9433 - 0.0070
N(8) 3.0997 0.0296
H(3) 0.3864 2.1499
H(4) - 2.1228 2.1228
H(5) - 3.2849 - 0.0981
H(6) - 1.9056 - 2.1685
 
 

Table 5.  2-Cyanopyridine.  Rotational Constants (MHz). 
 
Calc ropt    Expt. [1]
A 5877.3 5836.756(14)
B 1606.6 1598.219(4)
C 1261.7 1254.460(4)


 
 
[1] S.Doraiswamy and S.D.Sharma, Curr.Sci. 40,398(1971).
 
 

Pyridine 2-Fluoropyridine 2-Chloropyridine

Benzonitrile 2-Bromopyridine 2-Methylpyridine
3-Cyanopyridine 4-Cyanopyridine
 
 

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Molecules/Nitrogen



 

 













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Last Modified 17 Nov 2003