H2NCH=CHCN

 

 





Nitrogen


Nuclear Quadrupole Coupling Constants

in Z-3-Amino-2-propenenitrile


 







 
 
14N nqcc's, both amino and cyano, in H2NCH=CHCN were determined by Askeland et al. [1].
 
Calculation of the nqcc's was made here on a structure given by MP2/aug-cc-pVTZ(G03) optimization with corrected C=C, C-C, and CN bond lengths (~ re).  These are compared with the experimental nqcc's in Tables 1 and 2.  Structure parameters are given in Table 3, rotational constants in Table 4.
 
In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
RMS is the root mean square difference between calculated and experimental nqcc's (percentage of average experimental nqcc).  RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
 
 
   







Table 1.  Cyano nitrogen nqcc's H2NCH=CHCN (MHz).
   










Calc.
Expt. [1]
   






14N Xaa - 1.374 - 1.4917(21)
Xbb - 0.035 - 0.0727
Xcc 1.409 1.5644(24)
|Xab| 3.283 *
|Xac| 0.050
|Xbc| 0.018
 
RMS 0.115 (11 %)
RSD 0.030 (1.3 %)
 
Xxx 2.648
Xyy 1.407
Xzz - 4.055
ETA - 0.306
Øz,CN 1.08
 
   
* The algebraic sign of the product XabXacXbc is positive.
 
 
   







Table 2.  Amino nitrogen nqcc's H2NCH=CHCN (MHz).
   










Calc.
Expt. [1]
   






14N Xaa 1.767 1.7262(18)
Xbb 2.226 2.3329
Xcc - 3.994 - 4.0591(17)
|Xab| 0.084 *
|Xac| 0.673
|Xbc| 0.610
 
RMS 0.076 (2.8 %)
RSD 0.030 (1.3 %)
 
Xxx 1.797
Xyy 2.330
Xzz - 4.127
ETA 0.129
 
 
* The algebraic sign of the product XabXacXbc is positive.
 
Table 3. H2NCH=CHCN.  Heavy atom molecular structure parameters (Å and degrees).  Complete structure is given here in Z-matrix format.
   
Point Group C1

N(1)C(2) 1.3608
C(2)=C(3) 1.3454
C(3)C(4) 1.4198
C(4)N(5) 1.1595
N(1)C(2)C(3) 125.05
C(2)C(3)C(4) 119.29
C(3)C(4)N(5) 175.50
Click on image to enlarge.
 
 
Table 4. H2NCH=CHCN.  Rotional Constants (MHz).
  Calc.   Expt. [1]
A 12554.0 12583. 056(35)
B   3820.0   3766.1252(51)
C   2931.6   2896.3784(28)
 
 
[1] E.Askeland, H.Møllendal, E.Uggerud, J.-C.Guillemin, J.-R. Aviles Moreno, J.Demaison, and T.R.Huet, J.Phys.Chem. A 110,12572(2006).

 








 








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Last Modified 22 April 2008