CH2=CH-CH2CN
































 









Nitrogen


Nuclear Quadrupole Coupling Constants

in cis-3-Cyanopropene

 








 

 





Calculation of the nitrogen nqcc tensor in cis-3-cyanopropene was made here on a molecular structure given by MP2/aug-cc-pVTZ with approximate re bond lenghts.  These calculated nqcc's are compared with experimental values [1] in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3.

 








In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.  

RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percent of average experimental nqcc).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.

 








 








   







Table 1.  Nitrogen nqcc's in cis-3-Cyanopropene (MHz).  Calculation was made on the MP2/aug-cc-pVTZ optimized molecular structure with ~re bond lenghts.

 







 











Calc
Expt [1]
   







14N
Xaa -
 1.662
 -
 1.763(34)



Xbb -
 0.384
 -
 0.284(35)



Xcc
2.046
2.047(35)



|Xab|
3.166












 
RMS
0.082 (6.0 %)





RSD
0.030 (1.3 %)



 









Xxx
2.207





Xyy
2.046





Xzz -
 4.253





ETA -
 0.0379





Øz,a
39.30





Øa,CN
39.97





Øz,CN
  0.67



 
 






 








 












Table 2.  cis-3-Cyanopropene:  MP2/aug-cc-pVTZ optimized molecular structure parameters (Å and degrees).  Approximate re bond lenghts are given in parentheses.
 







 H
 C,1,B1
 C,2,B2,1,A1
 C,2,B3,1,A2,3,D1,0
 H,4,B4,2,A3,1,D2,0
 H,4,B5,2,A4,1,D3,0
 H,3,B6,2,A5,1,D4,0
 H,3,B7,2,A6,1,D5,0
 C,3,B8,2,A7,1,D6,0
 N,9,B9,3,A8,2,D7,0



 B1=1.08333059
 B2=1.50582633       (1.5044)
 B3=1.33282259       (1.3291)
 B4=1.08014242
 B5=1.08207094
 B6=1.09204434
 B7=1.09204434
 B8=1.45810575        (1.4588)
 B9=1.17058103        (1.1559)
 A1=114.8895879
 A2=120.07002592
 A3=120.45919356
 A4=121.46022746
 A5=110.13173968
 A6=110.13173968
 A7=112.84566463
 A8=178.43158726
 D1=180.
 D2=0.
 D3=180.
 D4=58.62498794
 D5=-58.62498794
 D6=180.
 D7=0.





 








 













Table 3.  cis-3-Cyanopropene:  Rotational Constants (MHz).
 






Calc Expt [1]







A 11281.
 11323.008(65)


B   3812.
   3739.297(16)


C   2900.
   2858.522(19)


 



 








 








[1] G.Bestmann and H.Dreizler, Z.Naturforsch. 38a,1044(1983).

 








 








gauche-3-Cyanopropene
 cis-3-Chloropropene cis-3-Iodopropene

 








 








Table of Contents




Molecules/Nitrogen




 








 













c3CNPropene.html






Last Modified 18 Dec 2015