CH3CH2CN




 





 

Nitrogen

Nuclear Quadrupole Coupling Constants


in Ethyl Cyanide


 







 
 
Calculation of the nitrogen nqcc's in ethyl cyanide was made here on the substitution  structure of Heise et al. [2].  These are compared with the experimental nqcc's [1-3] in Tables 1-7.  Molecular structure parameters are given in Table 8.
 
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.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the symmetry plane of the molecule.  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 stand deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.
 
 
   






Table 1. Nitrogen nqcc's in CH3CH2CN (MHz).
   









Calc.
Expt. [1]
   





14N Xaa - 3.322 - 3.309(33)
Xbb 1.278 1.265(13)
Xcc 2.044 2.044(20)
|Xab| 2.165
 
RMS 0.011 (0.48 %)
RSD 0.030 (1.3 %)
 
Xxx 2.136 2.127 *
Xyy 2.044 2.044
Xzz - 4.181 - 4.171
ETA - 0.022 - 0.020
Øz,a 21.63 21.71
Øa,CN 21.99 21.99
Øz,CN   0.36   0.28
 
   
* Calculated here from the experimental diagonal nqcc's and the calculated off-diagonal nqcc.
 
 
   






Table 2. Nitrogen nqcc's in CH3CD2CN (MHz).
   









Calc.
Expt. [2]
   





14N Xaa - 3.412 - 3.449(16)
Xbb 1.368 1.399(15)
Xcc 2.044 2.050(17)
|Xab| 2.064 2.01(18)
 
RMS 0.028 (1.2 %)
RSD 0.030 (1.3 %)
 
 
 
   






Table 3. Nitrogen nqcc's in CD3CH2CN (MHz).
   









Calc.
Expt. [2]
   





14N Xaa - 3.166 - 3.209(17)
Xbb 1.122 1.150(16)
Xcc 2.044 2.059(18)
|Xab| 2.319 2.27(12)
 
RMS 0.031 (1.4 %)
RSD 0.030 (1.3 %)
 
 
 
   






Table 4. Nitrogen nqcc's in 13CH3CH2CN (MHz).
   









Calc.
Expt. [2]
   





14N Xaa - 3.285 - 3.290(11)
Xbb 1.241 1.242(10)
Xcc 2.044 2.048(12)
|Xab| 2.204
 
RMS 0.004 (0.17 %)
RSD 0.030 (1.3 %)
 
 
 
   






Table 5. Nitrogen nqcc's in CH313CH2CN (MHz).
   









Calc.
Expt. [2]
   





14N Xaa - 3.341 - 3.377(21)
Xbb 1.297 1.334(17)
Xcc 2.044 2.043(19)
|Xab| 2.144
 
RMS 0.030 (1.3 %)
RSD 0.030 (1.3 %)
 
 
 
   






Table 6. Nitrogen nqcc's in CH3CH213CN (MHz).
   









Calc.
Expt. [2]
   





14N Xaa - 3.317 - 3.349(11)
Xbb 1.273 1.297(10)
Xcc 2.044 2.052(12)
|Xab| 2.170
 
RMS 0.024 (1.0 %)
RSD 0.030 (1.3 %)
 
 
 
   






Table 7. Nitrogen nqcc's in CD3CD2CN (MHz).
   









Calc.
Expt. [3]
   





14N Xaa - 3.241 - 3.218(20)
Xbb 1.197 1.168(20)
Xcc 2.044 2.045(20)
|Xab| 2.248
 
RMS 0.021 (1.0 %)
RSD 0.030 (1.3 %)
 
 
 
 
Table 2.  Molecular structure parameters, rs [2] (Å and degrees).
H' lies in symmetry plane. NC 1.159(1)
CC(1) 1.459(1)
C(1)-C(2) 1.537(1)
C(1)H 1.094(1)
C(2)H' 1.079(18)
Z-Matrix C(2)H 1.091(1)
NCC(1) 178.73(22)
CC(1)-C(2) 111.98(10)
C(2)-C(1)H 110.62(3)
C(1)-C(2)H' 111.08(237)
C(1)-C(2)H 110.47(2)
 
 
[1] Y.S.Li and M.D.Harmony, J.Chem.Phys. 50,3674(1969).
[2] H.M.Heise, H.Lutz, and H.Dreizler, Z.Naturforsch. 29a,1345 (1974); H.Mäder, H.M.Heise, and H.Dreizler, Z.Naturforsch. 29a,164 (1973).
[3] Y.S.Li and J.R.Durig, J.Mol.Spectrosc. 54,296(1975).

 








 







CH3CH2NC CH3CH2Cl CH3CH2Br CH3CN
 

 








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Molecules/Nitrogen
 

 













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Last Modified 24 May 2003