CH2CHCH2NC












 








Nitrogen

Nuclear Quadrupole Coupling Constants


in gauche Allyl Isocyanide


 
(3-Isocyano-1-propene)



 








 








Calculation of the nitrogen nqcc's in gauche 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 cis 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 gauche 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
0.323
0.302
0.2704(35)

Xbb -
 0.101 -
 0.094 - 0.0890(89)

Xcc -
 0.222 -
 0.208 - 0.1814(89)

Xab
0.300
0.284



Xac
0.072
0.070



Xbc
0.044
0.043



 







RMS
0.031 (22 %)
0.021 (17 %)



RSD
0.030 (1.3 %)
0.030 (1.3 %)



 







Xxx -
 0.258
 -
 0.244



Xyy -
 0.230 -
 0.217



Xzz
0.488
0.461



ETA - 0.0560 - 0.0581



Øz,NC
  4.53
  3.68



 








 








 


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=1.08699486
 B2=1.50075286
 B3=1.32610949
 B4=1.0843335
 B5=1.08635791
 B6=1.09372501
 B7=1.09633211
 B8=1.42299612
 B9=1.17098417
 A1=115.81074413
 A2=120.88999085
 A3=121.42197498
 A4=121.65500893
 A5=110.60759314
 A6=110.52108073
 A7=111.82892762
 A8=178.51557809
 D1=179.29215345
 D2=-0.90243336
 D3=179.32673426
 D4=-176.50749599
 D5=64.46577983
 D6=-55.26977769
 D7=19.57418831
  B1=1.08433834
 B2=1.49800615
 B3=1.32204174
 B4=1.08143588
 B5=1.08353147
 B6=1.0905446
 B7=1.09322127
 B8=1.41943641
 B9=1.16512449
 A1=115.79268825
 A2=120.78621219
 A3=121.36809655
 A4=121.66347714
 A5=110.54458754
 A6=110.2919086
 A7=111.98931007
 A8=178.86445413
 D1=179.03476802
 D2=-0.80207237
 D3=179.27551329
 D4=-175.19557421
 D5=65.91059516
 D6=-53.79870768
 D7=21.49306808






 








 














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
 20175.
 20719.
 20315.57813(54)

B
   2782..
   2780.
   2769.99659(17)

C
   2652.
   2652.
   2636.65895(17)























[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).

 








 








c-CH2CHCH2NC CH3NC CF3NC HCCNC

(CH3)3CNC C6H5NC CNCN HNC

 








 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 10 Sept 2017