CH2CHCH=NH PDF


 








Nitrogen


Nuclear Quadrupole Coupling Constants


in trans-syn-Propenimine


 







 
 
14N nqcc's in trans-syn-propenimine were determined by Krause and Sutter [1].  Earlier measurements had been made by Brown et al. [2].  Calculation of the nqcc's was made here on B3P86/ and MP2/6-311+G(3d,3p) optimized molecular structures.  These results are compared with the experimental nqcc's in Table 1. Structure parameters are compared in Table 2, rotational constants in Table 3.
 
In Table 1, 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 nqcc's.
 
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 symmetry plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
 
 
   







Table 1.  14N nqcc's in trans-syn-CH2=CHCH=NH (MHz).  Calculation was made on the B3P86/ and MP2/6-311+G(3d,3p) optimized structures.
   








Calc/B3P86

Calc/MP2
Expt. [1]
   






Xaa - 2.988 - 2.900 - 2.9938(22)
Xbb - 0.158 - 0.195 - 0.1636(54)
Xcc 3.145 3.094 3.1574(54)
|Xab| 2.337 2.314
 
RMS 0.008 (0.41 %) 0.068 (3.2 %)
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
Xxx 1.159 1.134
Xyy 3.145 3.094
Xzz - 4.305 - 4.228
ETA 0.461 0.464
Øz,b 29.40 29.85
Øb,bi 35.40 34.97
Øz,bi *   6.00
  5.12
 
 
* Angle between the z-axis and the bisector ('bi') of the CNH angle.
 
 
Table 3.  Molecular structure parameters, B3P86 and MP2/6-311+G(3d,3p) (Å and degrees).    
Hc and Ht are with respect to the imine H.
 
B3P86  MP2
NH 1.0220 1.0229
C(1)N 1.2711 1.2848
C(1)C(2) 1.4602 1.4658
C(2)C(3) 1.3315 1.3421
C(1)H 1.0929 1.0899
C(2)H 1.0866 1.0851
C(3)Hc 1.0816 1.0801
C(3)Ht 1.0838 1.0823
HNC(1) 110.54 109.61
NC(1)C(2) 127.10 126.88
C(1)C(2)C(3) 122.63 122.26
C(2)C(1)H 115.58 116.00
C(1)C(2)H 116.78 117.25
C(2)C(3)Hc 121.93 121.76
C(2)C(3)Ht 120.99 120.66
 
 
Table 4.  Rotational Constants (MHz).
 
B2P86 opt MP2 opt    Expt. [2]
A 44 603 44 181 43 759.52(18)
B   4601.2   4553.2   4564.581(39)
C   4170.9   4127.8   4134.423(30)
 
 
[1] H.Krause and D.H.Sutter, Z.Naturforsch. 46a,785(1991).
[2] R.D.Brown, P.D.Godfrey, and D.A.Winkler, Chem.Phys. 59,243(1981).

 








 








CH2NH CF2NH Ethylenimine
cis-Ethanimine trans-Ethanimine
trans-anti-Propenimine (CH3)2NH
 

 








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Molecules/Nitrogen
 

 













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Last Modified 24 Feb 2005