CH2CN-CH2CN
























 






Nitrogen


Nuclear Quadrupole Coupling Constants

in 1,2-Dicyanoethane (Succinonitrile)


 








 









Calculation of the 14N nqcc's succinonitrile was made here on an rs molecular structure derived by  Jahn et al. [1].












Calculated and experimental nqcc's [1] are compared in Table 1.  Structure parameters are given in Z-matrix format in Table 2.  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.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.  RMS is the root measn square difference between calculated and experimental diagonal nqcc's.  RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.











 








 







Table 1.  14N nqcc's in Succinonitrile (MHz).  Calculation was made on rs structure.

 










Calc

Expt. [1]
 







14N Xaa -
0.063
-
0.068726(673)


Xbb -
1.697
-
1.72773(65) *



Xcc
1.756

1.79645(65) *



Xab +/-
2.939

2.907(102) **



Xac +
0.962

0.963(239) **



Xbc -/+
1.058

    -------











RMS
0.031 (2.6 %)





RSD
0.030 (1.3 %)













Xxx
2.004





Xyy
2.261




Xzz -
4.265





ETA
0.060





Øz,CN
0.52













 








* Derived here from Xaa and (Xbb - Xcc) = -3.52418(111) MHz [1].       ** Absolute value.


 









 








 



Table 2.  Succinonitrile, rs structure parameters [1] (Å and degrees).






C
C  1  R1 
C  2  R2  1  A1
C  3  R3  2  A2  1  D1
N  1  R4  2  A3  3  D2
N  4  R5  3  A4  2  D3
H  2  R6  3  A5  4  D4
H  2  R7  3  A6  4  D5
H  3  R8  2  A7  1  D6
H  3  R9  2  A8  1  D7


R1  1.4558
R2  1.5297
R3  1.4558
R4  1.1627
R5  1.1627
R6  1.1227
R7  1.1111
R8  1.1111
R9  1.1227
A1  112.65
A2  112.65
A3  178.8
A4  178.8
A5  110.10
A6  108.37
A7  108.37
A8  110.10
D1   65.94
D2   59.41884
D3   59.41884
D4  -53.19001
D5 -172.38254
D6 -172.38254
D7  -53.19001






 








 








[1] M.K.Jahn, J.-U.Grabow, P.D.Godfrey, and D.McNaughton, Phys.Chem.Chem.Phys. 16,2100(2014).






















Methyl cyanide
Ethyl cyanide t-Butyl cyanide
Benzonitrile


Dicyanomethane
t-1-Cyanopropane






 









 









Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 10 June 2016