C6H5-CH2CH2-CN

























 









Nitrogen


Nuclear Quadrupole Coupling Constants


in 3-Phenylpropionitrile



 








 








 








Calculations of the nitrogen nqcc tensors in gauche and anti conformers of 3-phenylpropionitrile were made on molecular structures given by B3P86/6-31G(3d,3p) optimization.  These calculated nqcc's are compared with the experimental results of Fritz, et al. [1] in Tables 1 and 2.  Structure parameters are given in Table 3, rotational constants in Table 4.

 


































gauche


anti






















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.  ETA = (Xxx - Xyy)/Xzz.  (degrees) is the angle between its subscripted parameters.


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

 








 








 
   







Table 1.  Nitrogen nqcc's in gauche-3-Phenylpropionitrile (MHz).  Calculation was made on B3P86/6-31G(3d,3p) optimized molecular strcuture.
   










Calc

Expt. [1]
   






14N Xaa
1.511

1.64(10)



Xbb - Xcc -
5.689
-
5.792(12)



Xbb -
3.600
-
3.72 *



Xcc
2.089

2.08 *



Xab -
1.818





Xac
0.047





Xbc
0.440













RMS

0.10 (4.0 %)





RSD

0.030 (1.3 %)












Xxx
2.195





Xyy
2.016




Xzz -
4.211





ETA
-
0.0425





z,CN
0.24













 








* Derived here from experimental Xaa and Xbb - Xcc

 









 









   







Table 2.  Nitrogen nqcc's in anti-3-Phenylpropionitrile (MHz).  Calculation was made on B3P86/6-31G(3d,3p) optimized molecular strcuture.
   










Calc

Expt.

   






14N Xaa -
3.925





Xbb
2.049





Xcc
1.876





Xac -
1.357













RMS







RSD

0.030 (1.3 %)












Xxx
2.178





Xyy
2.049




Xzz -
4.227





ETA
-
0.0306





z,a
12.54





a,CN
12.90





z,CN
  0.36













 








 













Table 3.  3--Phenylpropionitrile: B3P86/6-31G(3d,3p) optimized structure parameters.





 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,5,B5,4,A4,3,D3,0
 H,1,B6,6,A5,5,D4,0
 H,2,B7,1,A6,6,D5,0
 H,3,B8,2,A7,1,D6,0
 H,4,B9,3,A8,2,D7,0
 H,5,B10,4,A9,3,D8,0
 C,6,B11,5,A10,4,D9,0
 H,12,B12,6,A11,5,D10,0
 H,12,B13,6,A12,5,D11,0
 C,12,B14,6,A13,5,D12,0
 H,15,B15,12,A14,6,D13,0
 H,15,B16,12,A15,6,D14,0
 C,15,B17,12,A16,6,D15,0
 N,18,B18,12,A17,6,D16,0






     Gauche
      Anti






 B1=1.38978784
 B2=1.39009272
 B3=1.39019294
 B4=1.38956517
 B5=1.39551282
 B6=1.0855807
 B7=1.08483019
 B8=1.08477411
 B9=1.08501065
 B10=1.08686637
 B11=1.50477561
 B12=1.09375857
 B13=1.09369104
 B14=1.54185737
 B15=1.09464941
 B16=1.09443356
 B17=1.45774445
 B18=1.15594913
 A1=120.19007125
 A2=119.69204414
 A3=119.99606931
 A4=120.81633824
 A5=119.60591808
 A6=119.69608039
 A7=120.16037336
 A8=120.13997377
 A9=119.69395443
 A10=120.37604517
 A11=109.82558481
 A12=110.44341829
 A13=113.16319194
 A14=110.22512835
 A15=110.09857117
 A16=112.77209545
 A17=144.48791484
 D1=0.0564362
 D2=-0.13551331
 D3=0.02106356
 D4=-179.93623201
 D5=-179.94268628
 D6=179.82287992
 D7=179.61136488
 D8=179.57874327
 D9=-178.31020182
 D10=-27.99139619
 D11=-145.83946456
 D12=91.88392987
 D13=-172.70277685
 D14=-54.57252249
 D15=66.58771657
 D16=59.89216316
 B1=1.38983425
 B2=1.39022691
 B3=1.39022691
 B4=1.38983425
 B5=1.39529026
 B6=1.08668457
 B7=1.08497334
 B8=1.08472498
 B9=1.08497334
 B10=1.08668457
 B11=1.50419763
 B12=1.09344802
 B13=1.09344802
 B14=1.54073311
 B15=1.09448002
 B16=1.09448002
 B17=1.45732265
 B18=1.15589511
 A1=120.07515189
 A2=119.67225755
 A3=120.07515189
 A4=120.78153199
 A5=119.47674288
 A6=119.82543748
 A7=120.16335861
 A8=120.09875876
 A9=119.73941173
 A10=120.68165994
 A11=110.39207275
 A12=110.39207275
 A13=111.19286619
 A14=110.10489092
 A15=110.10489092
 A16=112.38944817
 A17=143.7900898
 D1=0.18611772
 D2=-0.18611772
 D3=0.00920984
 D4=179.28006658
 D5=179.69739227
 D6=179.81840493
 D7=179.51967643
 D8=179.45300015
 D9=-178.11057081
 D10=-31.85711084
 D11=-149.9029486
 D12=89.11997028
 D13=-58.68237168
 D14=58.68237168
 D15=180.
 D16=180.








 













Table 4.  3-Phenylpropionitrile:  Rotational Constants (MHz).

 





  Calc.
   Expt. [1]






Gauche
A   2615.
2555.0155(44)


B     901.
  911.9367(11)


C     750.
  763.9775(13)






Anti
A
  4469.
4432.82(79)


B
    608.
  607.9271(13)


C
    562.
  561.0895(14)


 








 








[1] S.Fritz, A.O.Hernandez-Castillo, C.Abeysekera, and T.S.Zwier, J.Mol.Spectrosc. 349,10(2018).


 









S.Fritz, A.O.Hernandez-Castillo, C.Abeysekera, and T.S.Zwier, Abstract WC02, 72nd ISMS, Champaign-Urbana, Illinois, 2017.


 








 








Table of Contents




Molecules/Nitrogen




 








 













C6H5CH2CH2CN.html






Last Modified 9 Aug 2017