CH2CHCH2NC












 








Nitrogen

Nuclear Quadrupole Coupling Constants


in cis Allyl Isocyanide


 
(3-Isocyano-1-propene)



 








 








Calculation of the nitrogen nqcc's in cis allyl isocyanide was made here on structures given by B3P86/6-31G(3d,3p) and B3P86/6-311+G(3df,3pd) optimizations.  These are compared in Table 1 with the experimental nqcc's of Hyakal et al. [1].  Structure parameters are given in z-matrix format in Table 2, rotational constants in Table 3.  (Link to gauche conformer is given below.)

 








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.  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.

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 of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen efg's/nqcc's.

 








 








   







Table 1.  14N nqcc's in cis CH2CHCH2NC (MHz).  Calculation was made on (1) B3P86/6-31G(3d,3p) and (2) B3P86/6-311+G(3df,3pd) optimized structures.
   









Calc (1)
Calc (2)
Expt. [2]
   







Xaa
0.204
0.184
0.1863(24)

Xbb
0.005
0.013 - 0.0254(41)

Xcc -
 0.209 -
 0.197 - 0.1609(41)

|Xab|
0.348
0.328



 







RMS
0.034 (28 %)
0.021 (17 %)



RSD
0.030 (1.3 %)
0.030 (1.3 %)



 







Xxx -
 0.258
 -
 0.241



Xyy -
 0.209 -
 0.197



Xzz
0.467
0.438



ETA - 0.105 - 0.101



Øz,a
37.03
37.68



Øa,NC
42.61
42.17



Øz,NC
  5.58
  4.49



 








 








 


Table 2.  Molecular structure parameters: ropt(1) = B3P86/6-31G(3d,3p),  ropt(2) = B3P86/6-311+G(3df,3pd) (Å and degrees).
 




 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
 N,3,B8,2,A7,1,D6,0
 C,9,B9,3,A8,2,D7,0











 ropt(1)  ropt(2)





 B1=1.08726107
 B2=1.50176748
 B3=1.32511676
 B4=1.08390926
 B5=1.08531597
 B6=1.09653434
 B7=1.09653434
 B8=1.41526327
 B9=1.17070864
 A1=113.73855502
 A2=120.71866658
 A3=120.8901103
 A4=121.59484964
 A5=109.99768372
 A6=109.99768372
 A7=113.47763227
 A8=177.99343142
 D1=180.
 D2=0.
 D3=180.
 D4=58.46530206
 D5=-58.46530206
 D6=180.
 D7=0.
  B1=1.08471229
 B2=1.49845732
 B3=1.32117322
 B4=1.08104023
 B5=1.082466
 B6=1.09357289
 B7=1.09357289
 B8=1.41158301
 B9=1.16488954
 A1=113.68360931
 A2=120.58106169
 A3=120.84482481
 A4=121.6187884
 A5=109.85640095
 A6=109.85640095
 A7=113.6711249
 A8=178.5067641
 D1=180.
 D2=0.
 D3=180.
 D4=58.40713947
 D5=-58.40713947
 D6=180.
 D7=0.






 








 














Table 3.  Rotational Constants (MHz); ropt(1) = B3P86/6-31G(3d,3p),  ropt(2) = B3P86/6-311+G(3df,3pd)








ropt(1) ropt(2) Expt [1]







A
 11609.
 11746.
 11464.93735(12)

B
   4002.
   3996.
   4012.913285(37)

C
   3031.
   3037.
   3025.944146(31)























[1] I.Haykal, L.Margulès, T.R.Huet, R.A.Motyienko, P.Écija, E.J.Cocinero, F.Basterretxea, J.A.Fernández, F.Castaño, A.Lesarri, J.C.Guillemin, B.Tercero, and J.Cernicharo, Ap.J. 777,120(2013).

 








 








g-CH2CHCH2NC CH3NC CF3NC HCCNC

(CH3)3CNC C6H5NC CNCN HNC

 








 








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Molecules/Nitrogen




 








 













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Last Modified 10 Sept 2017