C3H5-CH2CN


























 








Nitrogen

Nuclear Quadrupole Coupling Constants


in (Cyanomethyl)cyclopropane


 








 








 








The microwave spectrum of the gauche form of (cyanomethyl)cyclopropane has been observed by Su et al. [1].












The 14N nqcc tensor was calculated here on a molecular structure given by B3P86/6-31G(3d,3p) optimization.  These calculated nqcc's are given in Table 1, structure parameters in Table 2, rotational constants and dipole moments in Table 3.

 








In Table 1, 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.  ETA = (Xxx - Xyy)/Xzz.  Øz,CN (degrees) is the angle between the z-principal axis of the nqcc tensor and the CN bond axis.

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. Nitrogen nqcc's in (Cyanomethyl)cyclopropane (MHz).  Calculation was made on structure given by B3P86/6-31G(3d,3p) optimization.
   









Calc.
Expt
   






14N Xaa - 2.859




Xbb
1.220




Xcc
1.639




Xab -
 2.065




Xac -
 1.595




Xbc -
 0.605



 







RSD
0.030 (1.3 %)



 







Xxx
2.170




Xyy
2.048




Xzz - 4.218




ETA -
 0.0287




Øz,CN
0.21



 






   








 









 


Table 2.  (Cyanomethyl)cyclopropane.  B3P86/6-31G(3d,3p) optimized molecular structure parameters (Å and degrees).  
   



 




 C
 C,1,B1
 C,2,B2,1,A1
 H,1,B3,2,A2,3,D1,0
 H,1,B4,2,A3,3,D2,0
 H,2,B5,1,A4,3,D3,0
 H,3,B6,2,A5,1,D4,0
 H,3,B7,2,A6,1,D5,0
 C,2,B8,1,A7,3,D6,0
 H,9,B9,2,A8,1,D7,0
 H,9,B10,2,A9,1,D8,0
 C,9,B11,2,A10,1,D9,0
 N,12,B12,9,A11,2,D10,0


 


 B1=1.49874708
 B2=1.49987394
 B3=1.0831156
 B4=1.08461928
 B5=1.08512452
 B6=1.08484434
 B7=1.08331078
 B8=1.51325528
 B9=1.09539322
 B10=1.09554404
 B11=1.46075325
 B12=1.15564166
 A1=60.09863901
 A2=118.07343469
 A3=117.75072996
 A4=116.555885
 A5=117.84514653
  A6=118.08830186
 A7=119.73764456
 A8=110.87950124
 A9=110.07630651
 A10=112.52179939
 A11=179.21199487
 D1=108.47598816
 D2=-107.91072134
 D3=-107.08293125
 D4=107.76387151
 D5=-108.4752404
 D6=108.41985615
 D7=-154.73747272
 D8=-36.83776105
 D9=83.86256275
 D10=18.69456285







 








 


Table 3.  (Cyanomethyl)cyclopropane.  Rotational Constants (MHz) and Dipole Moments * (D).






 Calc   Expt. [1]





 A 12206
 10800.703

 B   1511
   2014.942

 C   1440
   1835.685





|µa|
   3.93

|µb|   1.24

|µc|   0.94

|µtot|   4.23
   3.89(8)

* B3PW91/6-311+G(df,pd) calculation on the B3P86 optimized structure.


 








 








[1] C.F.Su, R.L.Cook, C.J.Wurrey, and V.F.Kalasinsky, J.Mol.Spectrosc. 118,277(1986).

 








 








(Chloromethyl)cyclopropane


























Table of Contents




Molecules/Nitrogen




 








 













CH2CNcycpropane.html






Last Modified 24 Jan 2014